3-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid

Formula:C21H12N2O3S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	3-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
MolecularFormula	C21H12N2O3S2
Smiles	N#C/C(/Sc1nc(cccc2)c2s1)=C\c1ccc(-c2cc(C(O)=O)ccc2)o1
InChI	InChI=1S/C21H12N2O3S2/c22-12-16(27-21-23-17-6-1-2-7-19(17)28-21)11-15-8-9-18(26-15)13-4-3-5-14(10-13)20(24)25/h1-11H,(H,24,25)
InChIK	BOKFLNDIFOPKHD-UHFFFAOYSA-N
TotalMolweight	404.469
Molweight	404.469
MonoisotopicMass	404.028933
CLogP	4.8106
CLogS	-6.983
H Acceptors	5
H Donors	1
TotalSurfaceArea	299.78
Relative PSA	0.34235
PolarSurfaceArea	140.66
Druglikeness	-2.1956
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - 3-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid

Request More Details | 3-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments