5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide

C21H18ClN3OS2 — CID 134082061

About 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide

5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide (PubChem CID 134082061) has the molecular formula C21H18ClN3OS2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
• PubChem CID: 134082061
• Molecular Formula: C21H18ClN3OS2
• Molecular Weight: 427.98 g/mol
• Exact Mass: 427.06
• IUPAC Name: 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
• SMILES: Cc1c(C(N)=O)cc(-c2csc(-c3cccc(Cl)c3)n2)n1CCc1cccs1
• InChI: InChI=1S/C21H18ClN3OS2/c1-13-17(20(23)26)11-19(25(13)8-7-16-6-3-9-27-16)18-12-28-21(24-18)14-4-2-5-15(22)10-14/h2-6,9-12H,7-8H2,1H3,(H2,23,26)
• InChIKey: LDGWEEXZIYSAHA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 60.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.98
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide (CID 134082061) is 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(-c3cccc(Cl)c3)n2)n1CCc1cccs1.

What is the InChIKey of 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide?

The InChIKey is LDGWEEXZIYSAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS2/c1-13-17(20(23)26)11-19(25(13)8-7-16-6-3-9-27-16)18-12-28-21(24-18)14-4-2-5-15(22)10-14/h2-6,9-12H,7-8H2,1H3,(H2,23,26).

What are the key properties of 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide?

5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide has a molecular weight of 427.98 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134082061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).