N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide

C23H19Cl2N3O3S2 — CID 3331205

About N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide

N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 3331205) has the molecular formula C23H19Cl2N3O3S2 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 3331205
• Molecular Formula: C23H19Cl2N3O3S2
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.02
• IUPAC Name: N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C23H19Cl2N3O3S2/c1-3-28-21-19(25)13-16(24)14-20(21)32-23(28)26-22(29)15-9-11-18(12-10-15)33(30,31)27(2)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3/b26-23-
• InChIKey: NIMNVTOPYOGFLK-RWEWTDSWSA-N
• XLogP: 5.60
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide (CID 3331205) is N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide?

The InChIKey is NIMNVTOPYOGFLK-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3S2/c1-3-28-21-19(25)13-16(24)14-20(21)32-23(28)26-22(29)15-9-11-18(12-10-15)33(30,31)27(2)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3/b26-23-.

What are the key properties of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide?

N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 520.46 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 3331205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).