N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide

C25H25BrN2O5S — CID 44949222

About N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949222) has the molecular formula C25H25BrN2O5S and a molecular weight of 545.46 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949222
• Molecular Formula: C25H25BrN2O5S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.07
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
• SMILES: CCOc1cc(C(=O)N(Cc2ccco2)c2nc3ccc(Br)cc3s2)cc(OCC)c1OCC
• InChI: InChI=1S/C25H25BrN2O5S/c1-4-30-20-12-16(13-21(31-5-2)23(20)32-6-3)24(29)28(15-18-8-7-11-33-18)25-27-19-10-9-17(26)14-22(19)34-25/h7-14H,4-6,15H2,1-3H3
• InChIKey: WUCAZTDVLJFUJJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 74.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide (CID 44949222) is N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide is CCOc1cc(C(=O)N(Cc2ccco2)c2nc3ccc(Br)cc3s2)cc(OCC)c1OCC.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide?

The InChIKey is WUCAZTDVLJFUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O5S/c1-4-30-20-12-16(13-21(31-5-2)23(20)32-6-3)24(29)28(15-18-8-7-11-33-18)25-27-19-10-9-17(26)14-22(19)34-25/h7-14H,4-6,15H2,1-3H3.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide has a molecular weight of 545.46 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).