N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C20H19N3O2S3 — CID 36749641

About N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 36749641) has the molecular formula C20H19N3O2S3 and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 36749641
• Molecular Formula: C20H19N3O2S3
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.06
• IUPAC Name: N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1csc(SCc2c(C(=O)NCCc3csc(C)n3)oc3ccccc23)n1
• InChI: InChI=1S/C20H19N3O2S3/c1-12-9-27-20(22-12)28-11-16-15-5-3-4-6-17(15)25-18(16)19(24)21-8-7-14-10-26-13(2)23-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24)
• InChIKey: YICDYLIXCRMCPG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 36749641) is N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)NCCc3csc(C)n3)oc3ccccc23)n1.

What is the InChIKey of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The InChIKey is YICDYLIXCRMCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S3/c1-12-9-27-20(22-12)28-11-16-15-5-3-4-6-17(15)25-18(16)19(24)21-8-7-14-10-26-13(2)23-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24).

What are the key properties of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 36749641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).