4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid

C17H14N2O4S — CID 1380331

IUPAC4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESCc1ccc(N2C(=O)S[C@@H](Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-10-2-8-13(9-3-10)19-15(20)14(24-17(19)23)18-12-6-4-11(5-7-12)16(21)22/h2-9,14,18H,1H3,(H,21,22)/t14-/m1/s1
InChIKeyXZUBKCXZCGYWKL-CQSZACIVSA-N
MW342.38 g/mol
LogP3.33
Rot. Bonds4

About 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid

4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (PubChem CID 1380331) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
PubChem CID1380331
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESCc1ccc(N2C(=O)S[C@@H](Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-10-2-8-13(9-3-10)19-15(20)14(24-17(19)23)18-12-6-4-11(5-7-12)16(21)22/h2-9,14,18H,1H3,(H,21,22)/t14-/m1/s1
InChIKeyXZUBKCXZCGYWKL-CQSZACIVSA-N
XLogP3.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 3446167
5-anilino-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3107998
(5R)-5-(3-chloro-4-methylanilino)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1349788
(5R)-5-(4-ethoxyanilino)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1380334
ethyl 4-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]benzoate
CID 2850048
5-(3,4-dimethylanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 4314557
(5R)-5-(4-chloroanilino)-3-(4-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 42426561
2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049929
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
(5S)-3-(4-fluorophenyl)-5-(3-methylanilino)-1,3-thiazolidine-2,4-dione
CID 42415968
2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863717
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The IUPAC name of 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (CID 1380331) is 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is Cc1ccc(N2C(=O)S[C@@H](Nc3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The InChIKey is XZUBKCXZCGYWKL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-10-2-8-13(9-3-10)19-15(20)14(24-17(19)23)18-12-6-4-11(5-7-12)16(21)22/h2-9,14,18H,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 1380331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).