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

C20H17FN2O2S2 — CID 9081067

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

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 9081067) has the molecular formula C20H17FN2O2S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide
• PubChem CID: 9081067
• Molecular Formula: C20H17FN2O2S2
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.07
• IUPAC Name: 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2oc3ccccc3c2CSC2=NCCS2)cc1F
• InChI: InChI=1S/C20H17FN2O2S2/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: RVZASVYUBLKQBT-UHFFFAOYSA-N
• XLogP: 5.47
• 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	400.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide (CID 9081067) is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3ccccc3c2CSC2=NCCS2)cc1F.

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

The InChIKey is RVZASVYUBLKQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S2/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 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide?

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9081067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).