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

C22H20ClN3O2S2 — CID 134082029

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

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide (PubChem CID 134082029) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
• PubChem CID: 134082029
• Molecular Formula: C22H20ClN3O2S2
• Molecular Weight: 458.01 g/mol
• Exact Mass: 457.07
• IUPAC Name: 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
• SMILES: Cc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCc1cccs1
• InChI: InChI=1S/C22H20ClN3O2S2/c1-14-16(22(24)27)11-19(26(14)9-8-15-5-4-10-29-15)18-13-30-21(25-18)12-28-20-7-3-2-6-17(20)23/h2-7,10-11,13H,8-9,12H2,1H3,(H2,24,27)
• InChIKey: NFSDMZGVRJPAQB-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 70.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.01
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide (CID 134082029) is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCc1cccs1.

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

The InChIKey is NFSDMZGVRJPAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-14-16(22(24)27)11-19(26(14)9-8-15-5-4-10-29-15)18-13-30-21(25-18)12-28-20-7-3-2-6-17(20)23/h2-7,10-11,13H,8-9,12H2,1H3,(H2,24,27).

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

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide has a molecular weight of 458.01 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134082029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).