3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

C18H16ClNO3S — CID 4984401

IUPAC3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2SCC(C(=O)O)N2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClNO3S/c1-11-5-7-12(8-6-11)17-20(15(10-24-17)18(22)23)16(21)13-3-2-4-14(19)9-13/h2-9,15,17H,10H2,1H3,(H,22,23)
InChIKeyKEHAOGCUVNGZOK-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.99
Rot. Bonds3

About 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 4984401) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID4984401
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2SCC(C(=O)O)N2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClNO3S/c1-11-5-7-12(8-6-11)17-20(15(10-24-17)18(22)23)16(21)13-3-2-4-14(19)9-13/h2-9,15,17H,10H2,1H3,(H,22,23)
InChIKeyKEHAOGCUVNGZOK-UHFFFAOYSA-N
XLogP3.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylate
CID 6974036
methyl (2S,4R)-2-(4-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 1477729
2-(4-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 42727751
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728012
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 4562858
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
2-cyclopropyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63781272
2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744012
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 4984401) is 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C2SCC(C(=O)O)N2C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KEHAOGCUVNGZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-11-5-7-12(8-6-11)17-20(15(10-24-17)18(22)23)16(21)13-3-2-4-14(19)9-13/h2-9,15,17H,10H2,1H3,(H,22,23).
What are the key properties of 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 361.85 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 4984401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).