(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid

C15H13ClN2O4S — CID 125153686

IUPAC(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)c1cnc(-c2ccccc2Cl)s1
InChIInChI=1S/C15H13ClN2O4S/c16-10-4-2-1-3-9(10)13-17-7-12(23-13)14(19)18-5-6-22-8-11(18)15(20)21/h1-4,7,11H,5-6,8H2,(H,20,21)/t11-/m0/s1
InChIKeyVYDPEIBBVZOALO-NSHDSACASA-N
MW352.80 g/mol
LogP2.39
Rot. Bonds3

About (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid

(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125153686) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
PubChem CID125153686
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)c1cnc(-c2ccccc2Cl)s1
InChIInChI=1S/C15H13ClN2O4S/c16-10-4-2-1-3-9(10)13-17-7-12(23-13)14(19)18-5-6-22-8-11(18)15(20)21/h1-4,7,11H,5-6,8H2,(H,20,21)/t11-/m0/s1
InChIKeyVYDPEIBBVZOALO-NSHDSACASA-N
XLogP2.39
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid (CID 125153686) is (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)c1cnc(-c2ccccc2Cl)s1.
What is the InChIKey of (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is VYDPEIBBVZOALO-NSHDSACASA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c16-10-4-2-1-3-9(10)13-17-7-12(23-13)14(19)18-5-6-22-8-11(18)15(20)21/h1-4,7,11H,5-6,8H2,(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?
(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 352.80 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125153686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).