(4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C12H12ClNO3S — CID 12915752

IUPAC(4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSC(c2ccccc2)N1C(=O)CCl
InChIInChI=1S/C12H12ClNO3S/c13-6-10(15)14-9(12(16)17)7-18-11(14)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,17)/t9-,11?/m0/s1
InChIKeyBLUUWSZTJAJVTB-FTNKSUMCSA-N
MW285.75 g/mol
LogP1.95
Rot. Bonds3

About (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12915752) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID12915752
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name(4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSC(c2ccccc2)N1C(=O)CCl
InChIInChI=1S/C12H12ClNO3S/c13-6-10(15)14-9(12(16)17)7-18-11(14)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,17)/t9-,11?/m0/s1
InChIKeyBLUUWSZTJAJVTB-FTNKSUMCSA-N
XLogP1.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 12915752) is (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSC(c2ccccc2)N1C(=O)CCl.
What is the InChIKey of (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BLUUWSZTJAJVTB-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-6-10(15)14-9(12(16)17)7-18-11(14)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,17)/t9-,11?/m0/s1.
What are the key properties of (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-chloroacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12915752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).