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

C25H24FN3O3S2 — CID 43979868

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

N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 43979868) has the molecular formula C25H24FN3O3S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
• PubChem CID: 43979868
• Molecular Formula: C25H24FN3O3S2
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.12
• IUPAC Name: N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C25H24FN3O3S2/c1-4-13-29-22-14-16(2)17(3)15-23(22)33-25(29)27-24(30)18-5-9-20(10-6-18)28-34(31,32)21-11-7-19(26)8-12-21/h5-12,14-15,28H,4,13H2,1-3H3/b27-25-
• InChIKey: HGMATHWRJREAPY-RFBIWTDZSA-N
• XLogP: 5.41
• TPSA: 80.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 43979868) is N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide is CCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(C)c(C)cc21.

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

The InChIKey is HGMATHWRJREAPY-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H24FN3O3S2/c1-4-13-29-22-14-16(2)17(3)15-23(22)33-25(29)27-24(30)18-5-9-20(10-6-18)28-34(31,32)21-11-7-19(26)8-12-21/h5-12,14-15,28H,4,13H2,1-3H3/b27-25-.

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

N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 497.62 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43979868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).