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

C20H13F3N2O2S2 — CID 30272964

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

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide (PubChem CID 30272964) has the molecular formula C20H13F3N2O2S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
• PubChem CID: 30272964
• Molecular Formula: C20H13F3N2O2S2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.04
• IUPAC Name: 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
• SMILES: Cc1csc(SCc2c(C(=O)Nc3ccc(F)c(F)c3F)oc3ccccc23)n1
• InChI: InChI=1S/C20H13F3N2O2S2/c1-10-8-28-20(24-10)29-9-12-11-4-2-3-5-15(11)27-18(12)19(26)25-14-7-6-13(21)16(22)17(14)23/h2-8H,9H2,1H3,(H,25,26)
• InChIKey: PYYSGZHISRNMEL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide (CID 30272964) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)Nc3ccc(F)c(F)c3F)oc3ccccc23)n1.

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

The InChIKey is PYYSGZHISRNMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2S2/c1-10-8-28-20(24-10)29-9-12-11-4-2-3-5-15(11)27-18(12)19(26)25-14-7-6-13(21)16(22)17(14)23/h2-8H,9H2,1H3,(H,25,26).

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

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 30272964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).