4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid

C17H14N2O3S — CID 1210288

IUPAC4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C17H14N2O3S/c20-15-11-23-17(19(15)10-12-4-2-1-3-5-12)18-14-8-6-13(7-9-14)16(21)22/h1-9H,10-11H2,(H,21,22)/b18-17-
InChIKeyUSTPNGHYQGSMHJ-ZCXUNETKSA-N
MW326.38 g/mol
LogP3.15
Rot. Bonds4

About 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid

4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid (PubChem CID 1210288) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
PubChem CID1210288
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C17H14N2O3S/c20-15-11-23-17(19(15)10-12-4-2-1-3-5-12)18-14-8-6-13(7-9-14)16(21)22/h1-9H,10-11H2,(H,21,22)/b18-17-
InChIKeyUSTPNGHYQGSMHJ-ZCXUNETKSA-N
XLogP3.15
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-((3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)amino)benzoic acid
CID 1354855
3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
4-((Z)-4-oxo-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-3-yl)benzoic acid
CID 1230240
4-(5-Benzylidene-4-oxo-2-thioxothiazolidin-3-yl)benzoic acid
CID 1565747
4-{2-[4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 3415760
4-[4-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348328
4-({4-[5-(2-Methyl-3-phenyl-2-propen-1-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1566291
4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 2254835
(E)-4-((3-allyl-5-(3-methylbenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2841538
4-{[(2E)-5-{4-[(difluoromethyl)sulfanyl]benzyl}-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 2873792

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The IUPAC name of 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid (CID 1210288) is 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid.
What is the SMILES notation for 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The canonical SMILES for 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid is O=C(O)c1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The InChIKey is USTPNGHYQGSMHJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-15-11-23-17(19(15)10-12-4-2-1-3-5-12)18-14-8-6-13(7-9-14)16(21)22/h1-9H,10-11H2,(H,21,22)/b18-17-.
What are the key properties of 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid has a molecular weight of 326.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid is sourced from PubChem (CID 1210288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).