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

C15H13ClN2O3S — CID 124703630

IUPAC(3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C15H13ClN2O3S/c16-11-4-2-1-3-10(11)13-17-7-12(22-13)14(19)18-6-5-9(8-18)15(20)21/h1-4,7,9H,5-6,8H2,(H,20,21)/t9-/m0/s1
InChIKeyAKIBPWHVDPBRNB-VIFPVBQESA-N
MW336.80 g/mol
LogP3.01
Rot. Bonds3

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

(3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703630) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124703630
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name(3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C15H13ClN2O3S/c16-11-4-2-1-3-10(11)13-17-7-12(22-13)14(19)18-6-5-9(8-18)15(20)21/h1-4,7,9H,5-6,8H2,(H,20,21)/t9-/m0/s1
InChIKeyAKIBPWHVDPBRNB-VIFPVBQESA-N
XLogP3.01
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminopiperidin-1-yl)-[2-(2-chlorophenyl)-1,3-thiazol-5-yl]methanone;hydrochloride
CID 119377484
1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354254
(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695777
1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122159680
[2-(2-chlorophenyl)-1,3-thiazol-5-yl]-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 100656442
(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125153686
4-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]morpholine-2-carboxylic acid
CID 119239535
[1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 86990968
1-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166630
1-[2-(2-chlorophenyl)-1,3-thiazol-5-yl]ethanone
CID 1477653
(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 125147777
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 124703630) is (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2cnc(-c3ccccc3Cl)s2)C1.
What is the InChIKey of (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AKIBPWHVDPBRNB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c16-11-4-2-1-3-10(11)13-17-7-12(22-13)14(19)18-6-5-9(8-18)15(20)21/h1-4,7,9H,5-6,8H2,(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 336.80 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).