N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide

C23H20FN3O5S2 — CID 121044636

About N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide

N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121044636) has the molecular formula C23H20FN3O5S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
• PubChem CID: 121044636
• Molecular Formula: C23H20FN3O5S2
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.08
• IUPAC Name: N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
• SMILES: COc1cc2s/c(=N\C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n(C)c2cc1OC
• InChI: InChI=1S/C23H20FN3O5S2/c1-27-18-12-19(31-2)20(32-3)13-21(18)33-23(27)25-22(28)14-4-8-16(9-5-14)26-34(29,30)17-10-6-15(24)7-11-17/h4-13,26H,1-3H3/b25-23-
• InChIKey: SRQDLSUGZSKDEK-BZZOAKBMSA-N
• XLogP: 3.94
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?

The IUPAC name of N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121044636) is N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide is COc1cc2s/c(=N\C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n(C)c2cc1OC.

What is the InChIKey of N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?

The InChIKey is SRQDLSUGZSKDEK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20FN3O5S2/c1-27-18-12-19(31-2)20(32-3)13-21(18)33-23(27)25-22(28)14-4-8-16(9-5-14)26-34(29,30)17-10-6-15(24)7-11-17/h4-13,26H,1-3H3/b25-23-.

What are the key properties of N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?

N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 501.56 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).