5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C21H17BrN2O4S — CID 2085590

About 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2085590) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 2085590
• Molecular Formula: C21H17BrN2O4S
• Molecular Weight: 473.35 g/mol
• Exact Mass: 472.01
• IUPAC Name: 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(OC)c(-c2csc(NC(=O)c3oc4ccc(Br)cc4c3C)n2)c1
• InChI: InChI=1S/C21H17BrN2O4S/c1-11-14-8-12(22)4-6-18(14)28-19(11)20(25)24-21-23-16(10-29-21)15-9-13(26-2)5-7-17(15)27-3/h4-10H,1-3H3,(H,23,24,25)
• InChIKey: CTZQQXCGBWTIQN-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.35
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 2085590) is 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide is COc1ccc(OC)c(-c2csc(NC(=O)c3oc4ccc(Br)cc4c3C)n2)c1.

What is the InChIKey of 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is CTZQQXCGBWTIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c1-11-14-8-12(22)4-6-18(14)28-19(11)20(25)24-21-23-16(10-29-21)15-9-13(26-2)5-7-17(15)27-3/h4-10H,1-3H3,(H,23,24,25).

What are the key properties of 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?

5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 473.35 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2085590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).