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

C18H16F3N3O3S2 — CID 55812401

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

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 55812401) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 55812401
• Molecular Formula: C18H16F3N3O3S2
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.06
• IUPAC Name: 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1csc(SCc2c(C(=O)NCC(=O)NCC(F)(F)F)oc3ccccc23)n1
• InChI: InChI=1S/C18H16F3N3O3S2/c1-10-7-28-17(24-10)29-8-12-11-4-2-3-5-13(11)27-15(12)16(26)22-6-14(25)23-9-18(19,20)21/h2-5,7H,6,8-9H2,1H3,(H,22,26)(H,23,25)
• InChIKey: OXOOOTHKHSQLOZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide (CID 55812401) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide.

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

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

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

The InChIKey is OXOOOTHKHSQLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c1-10-7-28-17(24-10)29-8-12-11-4-2-3-5-13(11)27-15(12)16(26)22-6-14(25)23-9-18(19,20)21/h2-5,7H,6,8-9H2,1H3,(H,22,26)(H,23,25).

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

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55812401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).