3-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid

Formula:C21H16N2O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is a drug-like molecule.

MolName	3-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
MolecularFormula	C21H16N2O4S
Smiles	CN(C(/C(/S1)=C/c(cc2)ccc2OCC#C)=O)/C1=N\c1cc(C(O)=O)ccc1
InChI	InChI=1S/C21H16N2O4S/c1-3-11-27-17-9-7-14(8-10-17)12-18-19(24)23(2)21(28-18)22-16-6-4-5-15(13-16)20(25)26/h1,4-10,12-13H,11H2,2H3,(H,25,26)
InChIK	YBCCXPQBXBJZRZ-UHFFFAOYSA-N
TotalMolweight	392.434
Molweight	392.434
MonoisotopicMass	392.083078
CLogP	2.6251
CLogS	-4.66
H Acceptors	6
H Donors	1
TotalSurfaceArea	296.67
Relative PSA	0.27549
PolarSurfaceArea	104.5
Druglikeness	3.9091
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.64286
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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1 - 3-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid | 2 - 3-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid

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