4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide

C21H18N2O3S2 — CID 44916198

About 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide

4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 44916198) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 44916198
• Molecular Formula: C21H18N2O3S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.08
• IUPAC Name: 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: CCSc1ccc(C(=O)Nc2nc(-c3cc4cc(OC)ccc4o3)cs2)cc1
• InChI: InChI=1S/C21H18N2O3S2/c1-3-27-16-7-4-13(5-8-16)20(24)23-21-22-17(12-28-21)19-11-14-10-15(25-2)6-9-18(14)26-19/h4-12H,3H2,1-2H3,(H,22,23,24)
• InChIKey: GXLSEGXDJMKFEE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide (CID 44916198) is 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide is CCSc1ccc(C(=O)Nc2nc(-c3cc4cc(OC)ccc4o3)cs2)cc1.

What is the InChIKey of 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is GXLSEGXDJMKFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-3-27-16-7-4-13(5-8-16)20(24)23-21-22-17(12-28-21)19-11-14-10-15(25-2)6-9-18(14)26-19/h4-12H,3H2,1-2H3,(H,22,23,24).

What are the key properties of 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide?

4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 410.52 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 44916198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).