2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C29H23FN4O4S2 — CID 71142017

About 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71142017) has the molecular formula C29H23FN4O4S2 and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 71142017
• Molecular Formula: C29H23FN4O4S2
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.11
• IUPAC Name: 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4cn5ccsc5n4)c3)cc12
• InChI: InChI=1S/C29H23FN4O4S2/c1-31-28(35)26-22-14-21(18-5-4-6-19(13-18)23-16-34-11-12-39-29(34)32-23)24(33(2)40(3,36)37)15-25(22)38-27(26)17-7-9-20(30)10-8-17/h4-16H,1-3H3,(H,31,35)
• InChIKey: ZWMGCOBWCOEIJG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 96.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71142017) is 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4cn5ccsc5n4)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is ZWMGCOBWCOEIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O4S2/c1-31-28(35)26-22-14-21(18-5-4-6-19(13-18)23-16-34-11-12-39-29(34)32-23)24(33(2)40(3,36)37)15-25(22)38-27(26)17-7-9-20(30)10-8-17/h4-16H,1-3H3,(H,31,35).

What are the key properties of 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 574.66 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71142017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).