3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C13H16N2O3S — CID 61200074

IUPAC3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cccc(NC(=O)N2CSCC2C(=O)O)c1C
InChIInChI=1S/C13H16N2O3S/c1-8-4-3-5-10(9(8)2)14-13(18)15-7-19-6-11(15)12(16)17/h3-5,11H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNZEPTFLKMULUAS-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.29
Rot. Bonds2

About 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61200074) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID61200074
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cccc(NC(=O)N2CSCC2C(=O)O)c1C
InChIInChI=1S/C13H16N2O3S/c1-8-4-3-5-10(9(8)2)14-13(18)15-7-19-6-11(15)12(16)17/h3-5,11H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNZEPTFLKMULUAS-UHFFFAOYSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-[(2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61196484
(4R)-3-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61181744
3-[(4-methyl-3-pyridinyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63327691
(4R)-3-[(2,5-difluoro-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 103586681
(4R)-3-[(2-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61191848
(4R)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61181721
3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43437733
4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906447
3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183423
(4R)-N-(2,3-dimethylphenyl)-3-(thiophene-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95317689
(4R)-3-[(4-acetamidophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183048
3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61205607

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 61200074) is 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is Cc1cccc(NC(=O)N2CSCC2C(=O)O)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NZEPTFLKMULUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-4-3-5-10(9(8)2)14-13(18)15-7-19-6-11(15)12(16)17/h3-5,11H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61200074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).