(3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C14H13ClN2O3S2 — CID 125132380

IUPAC(3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2csc(-c3ccc(Cl)s3)n2)C1
InChIInChI=1S/C14H13ClN2O3S2/c1-14(13(19)20)4-5-17(7-14)12(18)8-6-21-11(16-8)9-2-3-10(15)22-9/h2-3,6H,4-5,7H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyCPHIEKXQEVTBBK-AWEZNQCLSA-N
MW356.86 g/mol
LogP3.46
Rot. Bonds3

About (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125132380) has the molecular formula C14H13ClN2O3S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125132380
Molecular FormulaC14H13ClN2O3S2
Molecular Weight356.86 g/mol
Exact Mass356.01
IUPAC Name(3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2csc(-c3ccc(Cl)s3)n2)C1
InChIInChI=1S/C14H13ClN2O3S2/c1-14(13(19)20)4-5-17(7-14)12(18)8-6-21-11(16-8)9-2-3-10(15)22-9/h2-3,6H,4-5,7H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyCPHIEKXQEVTBBK-AWEZNQCLSA-N
XLogP3.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 125132380) is (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2csc(-c3ccc(Cl)s3)n2)C1.
What is the InChIKey of (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CPHIEKXQEVTBBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13ClN2O3S2/c1-14(13(19)20)4-5-17(7-14)12(18)8-6-21-11(16-8)9-2-3-10(15)22-9/h2-3,6H,4-5,7H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 356.86 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125132380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).