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

C23H22N2O4S2 — CID 30713523

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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide (PubChem CID 30713523) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 30713523
• Molecular Formula: C23H22N2O4S2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.10
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
• SMILES: CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3cc(C)c(C)cc3s2)cc1
• InChI: InChI=1S/C23H22N2O4S2/c1-4-31(27,28)19-9-7-17(8-10-19)22(26)25(14-18-6-5-11-29-18)23-24-20-12-15(2)16(3)13-21(20)30-23/h5-13H,4,14H2,1-3H3
• InChIKey: OKIZPXWBIRLDSC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 80.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide (CID 30713523) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide is CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3cc(C)c(C)cc3s2)cc1.

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

The InChIKey is OKIZPXWBIRLDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-4-31(27,28)19-9-7-17(8-10-19)22(26)25(14-18-6-5-11-29-18)23-24-20-12-15(2)16(3)13-21(20)30-23/h5-13H,4,14H2,1-3H3.

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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30713523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).