4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide

Formula:C22H20N4O3S3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide is a drug-like molecule.

MolName	4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
MolecularFormula	C22H20N4O3S3
Smiles	O=C(CCCSc1nc(cccc2)c2s1)NCCN(C(/C(/S1)=C\c2cnccc2)=O)C1=O
InChI	InChI=1S/C22H20N4O3S3/c27-19(8-4-12-30-21-25-16-6-1-2-7-17(16)31-21)24-10-11-26-20(28)18(32-22(26)29)13-15-5-3-9-23-14-15/h1-3,5-7,9,13-14H,4,8,10-12H2,(H,24,27)
InChIK	HAFQKNFDQNHIQZ-UHFFFAOYSA-N
TotalMolweight	484.624
Molweight	484.624
MonoisotopicMass	484.069751
CLogP	3.2987
CLogS	-5.147
H Acceptors	7
H Donors	1
TotalSurfaceArea	351.08
Relative PSA	0.3743
PolarSurfaceArea	171.1
Druglikeness	4.723
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	limit! methylene-thiazolidine-2,4-dione
Shape Index	0.65625
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	7
Amides	2
Aromatic Nitrogens	2
StereoCon

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1 - 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide | 2 - 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide

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