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

C14H12ClFN2O3S2 — CID 119259658

IUPAC1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H12ClFN2O3S2/c1-7-10(23-11(17-7)8-2-3-9(15)22-8)12(19)18-5-4-14(16,6-18)13(20)21/h2-3H,4-6H2,1H3,(H,20,21)
InChIKeyANYIPNWDTHPSIF-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.47
Rot. Bonds3

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

1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259658) has the molecular formula C14H12ClFN2O3S2 and a molecular weight of 374.85 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259658
Molecular FormulaC14H12ClFN2O3S2
Molecular Weight374.85 g/mol
Exact Mass374.00
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H12ClFN2O3S2/c1-7-10(23-11(17-7)8-2-3-9(15)22-8)12(19)18-5-4-14(16,6-18)13(20)21/h2-3H,4-6H2,1H3,(H,20,21)
InChIKeyANYIPNWDTHPSIF-UHFFFAOYSA-N
XLogP3.47
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259658) is 1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is ANYIPNWDTHPSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3S2/c1-7-10(23-11(17-7)8-2-3-9(15)22-8)12(19)18-5-4-14(16,6-18)13(20)21/h2-3H,4-6H2,1H3,(H,20,21).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 374.85 g/mol, XLogP of 3.47, 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)-4-methyl-1,3-thiazole-5-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).