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

C27H30N2O5S — CID 30712014

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide (PubChem CID 30712014) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 30712014
• Molecular Formula: C27H30N2O5S
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.19
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
• SMILES: CCOc1cc(C(=O)N(Cc2ccco2)c2nc3c(C)c(C)ccc3s2)cc(OCC)c1OCC
• InChI: InChI=1S/C27H30N2O5S/c1-6-31-21-14-19(15-22(32-7-2)25(21)33-8-3)26(30)29(16-20-10-9-13-34-20)27-28-24-18(5)17(4)11-12-23(24)35-27/h9-15H,6-8,16H2,1-5H3
• InChIKey: CJTZLIFAEHJZBV-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 74.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide (CID 30712014) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide is CCOc1cc(C(=O)N(Cc2ccco2)c2nc3c(C)c(C)ccc3s2)cc(OCC)c1OCC.

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

The InChIKey is CJTZLIFAEHJZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-6-31-21-14-19(15-22(32-7-2)25(21)33-8-3)26(30)29(16-20-10-9-13-34-20)27-28-24-18(5)17(4)11-12-23(24)35-27/h9-15H,6-8,16H2,1-5H3.

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide has a molecular weight of 494.61 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30712014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).