3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid

C16H13NO3S — CID 4162720

IUPAC3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CSC2c2ccccc2)c1
InChIInChI=1S/C16H13NO3S/c18-14-10-21-15(11-5-2-1-3-6-11)17(14)13-8-4-7-12(9-13)16(19)20/h1-9,15H,10H2,(H,19,20)
InChIKeyNRNOKEKVMHEOOJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.16
Rot. Bonds3

About 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid

3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid (PubChem CID 4162720) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid
PubChem CID4162720
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CSC2c2ccccc2)c1
InChIInChI=1S/C16H13NO3S/c18-14-10-21-15(11-5-2-1-3-6-11)17(14)13-8-4-7-12(9-13)16(19)20/h1-9,15H,10H2,(H,19,20)
InChIKeyNRNOKEKVMHEOOJ-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CFTR(inh)-172
CID 504670
3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 692331
5-((4-Carboxyphenyl)methylene)-2-thioxo-3-((3-trifluoromethyl)phenyl-4-thiazolidinone
CID 1554208
3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
F0270-0021
CID 2731746
2-{[1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2788239
3-(Pyrrolidin-1-yl)benzoic acid
CID 651721
3-(4-Oxo-2-thioxothiazolidin-3-yl)benzoic acid
CID 302889
4-{[3-(2-Anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 1810599
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
3-[4-(5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-butyrylamino]-benzoic acid
CID 1205881

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid?
The IUPAC name of 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid (CID 4162720) is 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid.
What is the SMILES notation for 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid?
The canonical SMILES for 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)CSC2c2ccccc2)c1.
What is the InChIKey of 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid?
The InChIKey is NRNOKEKVMHEOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-14-10-21-15(11-5-2-1-3-6-11)17(14)13-8-4-7-12(9-13)16(19)20/h1-9,15H,10H2,(H,19,20).
What are the key properties of 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid?
3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoic acid is sourced from PubChem (CID 4162720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).