4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

Formula:C14H9NO4S Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
MolecularFormula	C14H9NO4S
Smiles	C#CCN(C(/C(/S1)=C\c(cc2)ccc2C(O)=O)=O)C1=O
InChI	InChI=1S/C14H9NO4S/c1-2-7-15-12(16)11(20-14(15)19)8-9-3-5-10(6-4-9)13(17)18/h1,3-6,8H,7H2,(H,17,18)
InChIK	OZJZANJHSWWEQM-UHFFFAOYSA-N
TotalMolweight	287.294
Molweight	287.294
MonoisotopicMass	287.025229
CLogP	1.2546
CLogS	-3.424
H Acceptors	5
H Donors	1
TotalSurfaceArea	209.43
Relative PSA	0.34981
PolarSurfaceArea	99.98
Druglikeness	4.3052
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	limit! methylene-thiazolidine-2,4-dione
Shape Index	0.65
Fragments	1
Non HAtoms	20
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	3
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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