(5E)-1-(4-bromophenyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Formula:C21H14N3O3BrS Mutagenic:high Tumorigenic:none Reproductive Effective:high (5E)-1-(4-bromophenyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.

MolName	(5E)-1-(4-bromophenyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
MolecularFormula	C21H14N3O3BrS
Smiles	Oc(cc1)ccc1-n1c(/C=C(\C(NC(N2c(cc3)ccc3Br)=S)=O)/C2=O)ccc1
InChI	InChI=1S/C21H14BrN3O3S/c22-13-3-5-15(6-4-13)25-20(28)18(19(27)23-21(25)29)12-16-2-1-11-24(16)14-7-9-17(26)10-8-14/h1-12,26H,(H,23,27,29)
InChIK	GMLIEKHODFZISX-UHFFFAOYSA-N
TotalMolweight	468.33
Molweight	468.33
MonoisotopicMass	466.993923
CLogP	3.1343
CLogS	-6.846
H Acceptors	6
H Donors	2
TotalSurfaceArea	308.14
Relative PSA	0.28902
PolarSurfaceArea	106.66
Druglikeness	2.0979
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; thio-amide/urea
Shape Index	0.55172
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	4
Amides	2
Aromatic Nitrogens	1
StereoCon

Click to Load Molecule:

1 - (5E)-1-(4-bromophenyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5E)-1-(4-bromophenyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Request More Details | (5E)-1-(4-bromophenyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments