7-{[1-Hydroxy-2-(thiophen-2-yl)ethylidene]amino}-8-oxo-3-[(pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate--hydrogen chloride (1/1)

CAS Number: 65575-73-7

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[O-]C(C1=C(C[n+]2ccccc2)CS[C@H]([C@@H]2N=C(Cc3cccs3)O)N1C2=O)=O.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.C19H17N3O4S2

Molecular Weight

415.493

Drug-likeness

8.5222

CAS

65575-73-7

InChI key

BULLQCVZZDGKEM-QVNYQEOOSA-N

SMILES

[O-]C(C1=C(C[n+]2ccccc2)CS[C@H]([C@@H]2N=C(Cc3cccs3)O)N1C2=O)=O.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	65575-73-7
Molecule Name	7-{[1-Hydroxy-2-(thiophen-2-yl)ethylidene]amino}-8-oxo-3-[(pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate--hydrogen chloride (1/1)
Molecular Formula	HCl.C19H17N3O4S2
SMILES	[O-]C(C1=C(C[n+]2ccccc2)CS[C@H]([C@@H]2N=C(Cc3cccs3)O)N1C2=O)=O.Cl
InChI	InChI=1S/C19H17N3O4S2.ClH/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21;/h1-8,15,18H,9-11H2,(H-,20,23,25,26);1H/t15-,18+;/m0./s1
InChI Key	BULLQCVZZDGKEM-QVNYQEOOSA-N
CanonicalSyTyLFy	75f58dafd6f6064b
TotalMolweight	451.954
Molecular Weight	415.493
MonoisotopicMass	415.066047
CLogP	-4.8561
CLogS	-1.734
H Acceptors	7
H Donors	1
TotalSurfaceArea	288.6
Relative PSA	0.37814
PolarSurfaceArea	150.45
Drug-likeness	8.5222
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecula Flexibility	0.43361
Molecular Complexity	0.9155
Fragments	2
Non HAtoms	28
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	2
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon	this enantiomer

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ