N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide

C25H22N2O4S — CID 40946816

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 40946816) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 40946816
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: CCOc1cccc2cc(C(=O)N(Cc3ccco3)c3nc4cc(C)cc(C)c4s3)oc12
• InChI: InChI=1S/C25H22N2O4S/c1-4-29-20-9-5-7-17-13-21(31-22(17)20)24(28)27(14-18-8-6-10-30-18)25-26-19-12-15(2)11-16(3)23(19)32-25/h5-13H,4,14H2,1-3H3
• InChIKey: JPMXUHHWSFIKTR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 68.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide (CID 40946816) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide is CCOc1cccc2cc(C(=O)N(Cc3ccco3)c3nc4cc(C)cc(C)c4s3)oc12.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is JPMXUHHWSFIKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-4-29-20-9-5-7-17-13-21(31-22(17)20)24(28)27(14-18-8-6-10-30-18)25-26-19-12-15(2)11-16(3)23(19)32-25/h5-13H,4,14H2,1-3H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40946816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).