3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid

C12H12ClNO3S2 — CID 43359264

IUPAC3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CSc1ccccc1Cl
InChIInChI=1S/C12H12ClNO3S2/c13-8-3-1-2-4-10(8)19-6-11(15)14-7-18-5-9(14)12(16)17/h1-4,9H,5-7H2,(H,16,17)
InChIKeyAKRPSXPNMSVTAN-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.42
Rot. Bonds4

About 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359264) has the molecular formula C12H12ClNO3S2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359264
Molecular FormulaC12H12ClNO3S2
Molecular Weight317.82 g/mol
Exact Mass316.99
IUPAC Name3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CSc1ccccc1Cl
InChIInChI=1S/C12H12ClNO3S2/c13-8-3-1-2-4-10(8)19-6-11(15)14-7-18-5-9(14)12(16)17/h1-4,9H,5-7H2,(H,16,17)
InChIKeyAKRPSXPNMSVTAN-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359264) is 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)CSc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AKRPSXPNMSVTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S2/c13-8-3-1-2-4-10(8)19-6-11(15)14-7-18-5-9(14)12(16)17/h1-4,9H,5-7H2,(H,16,17).
What are the key properties of 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 317.82 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).