3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C13H15ClN2O3S — CID 61415002

IUPAC3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C13H15ClN2O3S/c1-15(6-9-2-4-10(14)5-3-9)13(19)16-8-20-7-11(16)12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)
InChIKeyINAHOYGGFGQWPR-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.35
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61415002) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID61415002
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C13H15ClN2O3S/c1-15(6-9-2-4-10(14)5-3-9)13(19)16-8-20-7-11(16)12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)
InChIKeyINAHOYGGFGQWPR-UHFFFAOYSA-N
XLogP2.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61200290
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000410
(4R)-3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61197717
3-[furan-2-ylmethyl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61198091
3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 79378331
(4R)-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61204589
(4R)-3-[methyl(2-methylsulfonylethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 79864242
(4R)-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61198921
2-[[3-(4-chlorobenzoyl)-1,3-thiazolidine-4-carbonyl]-methylamino]acetic acid
CID 119172118
3-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359399
(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144837

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 61415002) is 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is CN(Cc1ccc(Cl)cc1)C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is INAHOYGGFGQWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-15(6-9-2-4-10(14)5-3-9)13(19)16-8-20-7-11(16)12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 314.79 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61415002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).