N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C20H17ClN2O2S2 — CID 8762051

About N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 8762051) has the molecular formula C20H17ClN2O2S2 and a molecular weight of 416.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 8762051
• Molecular Formula: C20H17ClN2O2S2
• Molecular Weight: 416.96 g/mol
• Exact Mass: 416.04
• IUPAC Name: N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2oc3ccccc3c2CSC2=NCCS2)cc1Cl
• InChI: InChI=1S/C20H17ClN2O2S2/c1-12-6-7-13(10-16(12)21)23-19(24)18-15(11-27-20-22-8-9-26-20)14-4-2-3-5-17(14)25-18/h2-7,10H,8-9,11H2,1H3,(H,23,24)
• InChIKey: VGNZYMQYHNUTQF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.96
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 8762051) is N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3ccccc3c2CSC2=NCCS2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is VGNZYMQYHNUTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S2/c1-12-6-7-13(10-16(12)21)23-19(24)18-15(11-27-20-22-8-9-26-20)14-4-2-3-5-17(14)25-18/h2-7,10H,8-9,11H2,1H3,(H,23,24).

What are the key properties of N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 416.96 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8762051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).