2-[(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

Formula:C29H21N3O5S2 Mutagenic:high Tumorigenic:low Reproductive Effective:none 2-[(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is not a drug-like molecule.

MolName	2-[(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
MolecularFormula	C29H21N3O5S2
Smiles	OC(CC(C(O)=O)N(C(/C(/S1)=C/c(cc2)ccc2-n(c(-c2ccccc2)c2)nc2-c2ccccc2)=O)C1=S)=O
InChI	InChI=1S/C29H21N3O5S2/c33-26(34)17-24(28(36)37)31-27(35)25(39-29(31)38)15-18-11-13-21(14-12-18)32-23(20-9-5-2-6-10-20)16-22(30-32)19-7-3-1-4-8-19/h1-16,24H,17H2,(H,33,34)(H,36,37)/t24-/m0/s1
InChIK	IBSWAYVHOZUBMY-DEOSSOPVSA-N
TotalMolweight	555.634
Molweight	555.634
MonoisotopicMass	555.092262
CLogP	2.7337
CLogS	-6.327
H Acceptors	8
H Donors	2
TotalSurfaceArea	404.42
Relative PSA	0.32689
PolarSurfaceArea	170.12
Druglikeness	3.4958
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.48718
Fragments	1
Non HAtoms	39
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	8
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	23
Sp3Atoms	6
Symmetricatoms	6
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	2
StereoCon	racemate

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1 - 2-[(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid | 2 - 2-[(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

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