3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C14H17ClN2O3S — CID 107627932

IUPAC3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Nc1cc(C)ccc1Cl
InChIInChI=1S/C14H17ClN2O3S/c1-3-12-17(11(7-21-12)13(18)19)14(20)16-10-6-8(2)4-5-9(10)15/h4-6,11-12H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyIBNSHDVBSSJGAC-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.42
Rot. Bonds3

About 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107627932) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID107627932
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Nc1cc(C)ccc1Cl
InChIInChI=1S/C14H17ClN2O3S/c1-3-12-17(11(7-21-12)13(18)19)14(20)16-10-6-8(2)4-5-9(10)15/h4-6,11-12H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyIBNSHDVBSSJGAC-UHFFFAOYSA-N
XLogP3.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 107627932) is 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)Nc1cc(C)ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IBNSHDVBSSJGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-3-12-17(11(7-21-12)13(18)19)14(20)16-10-6-8(2)4-5-9(10)15/h4-6,11-12H,3,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 328.82 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107627932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).