(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

C13H14ClNO3S2 — CID 61144837

IUPAC(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3S2/c14-9-1-3-10(4-2-9)20-6-5-12(16)15-8-19-7-11(15)13(17)18/h1-4,11H,5-8H2,(H,17,18)/t11-/m0/s1
InChIKeyPARMTOIUIGPQFL-NSHDSACASA-N
MW331.85 g/mol
LogP2.81
Rot. Bonds5

About (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61144837) has the molecular formula C13H14ClNO3S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID61144837
Molecular FormulaC13H14ClNO3S2
Molecular Weight331.85 g/mol
Exact Mass331.01
IUPAC Name(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3S2/c14-9-1-3-10(4-2-9)20-6-5-12(16)15-8-19-7-11(15)13(17)18/h1-4,11H,5-8H2,(H,17,18)/t11-/m0/s1
InChIKeyPARMTOIUIGPQFL-NSHDSACASA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 61144837) is (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PARMTOIUIGPQFL-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClNO3S2/c14-9-1-3-10(4-2-9)20-6-5-12(16)15-8-19-7-11(15)13(17)18/h1-4,11H,5-8H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 331.85 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61144837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).