4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

C16H12N2O5S — CID 40546373

IUPAC4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N2O5S/c19-14-9-24-15(10-1-7-13(8-2-10)18(22)23)17(14)12-5-3-11(4-6-12)16(20)21/h1-8,15H,9H2,(H,20,21)/t15-/m0/s1
InChIKeyLXWNSHRBDHBERJ-HNNXBMFYSA-N
MW344.35 g/mol
LogP3.07
Rot. Bonds4

About 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid

4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 40546373) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID40546373
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N2O5S/c19-14-9-24-15(10-1-7-13(8-2-10)18(22)23)17(14)12-5-3-11(4-6-12)16(20)21/h1-8,15H,9H2,(H,20,21)/t15-/m0/s1
InChIKeyLXWNSHRBDHBERJ-HNNXBMFYSA-N
XLogP3.07
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
3-(3,5-dichlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 126476201
3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228855
(2R)-3-(3-chlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 765044
3-(3-fluorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 5011010
3-(4-nitrophenyl)-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 13304122
N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
CID 93127576
N-[4-[(2R)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
CID 93127577
(2S)-3-[4-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]phenyl]-2-phenyl-1,3-thiazolidin-4-one
CID 1041463
3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one
CID 141361496
3-(4-bromophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 15992471
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (CID 40546373) is 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is LXWNSHRBDHBERJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c19-14-9-24-15(10-1-7-13(8-2-10)18(22)23)17(14)12-5-3-11(4-6-12)16(20)21/h1-8,15H,9H2,(H,20,21)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 344.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 40546373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).