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

C14H13ClN2O3S2 — CID 119256568

IUPAC1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(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)
InChIKeyCPHIEKXQEVTBBK-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.46
Rot. Bonds3

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

1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256568) has the molecular formula C14H13ClN2O3S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256568
Molecular FormulaC14H13ClN2O3S2
Molecular Weight356.86 g/mol
Exact Mass356.01
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(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)
InChIKeyCPHIEKXQEVTBBK-UHFFFAOYSA-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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Related Compounds

(3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132380
2-[[2-(5-Chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 126789597
2-(5-chlorothiophen-2-yl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxamide
CID 56062862
2-(5-chlorothiophen-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 86841147
3-Fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119258112
1-[2-[2-(5-Chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258122
1-[2-(4-Chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258218
3-Fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258280
1-[2-(5-Chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258565
1-[2-(2-Chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259265
1-[2-(3-Chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259362
1-[2-(5-Chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259658

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256568) is 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2csc(-c3ccc(Cl)s3)n2)C1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CPHIEKXQEVTBBK-UHFFFAOYSA-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).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
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 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).