N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

C25H31N3O4S2 — CID 43979849

About N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 43979849) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• PubChem CID: 43979849
• Molecular Formula: C25H31N3O4S2
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C25H31N3O4S2/c1-5-12-28-22-14-17(2)18(3)15-23(22)33-25(28)26-24(29)19-8-10-21(11-9-19)34(30,31)27(4)16-20-7-6-13-32-20/h8-11,14-15,20H,5-7,12-13,16H2,1-4H3/b26-25-
• InChIKey: SZPZQQRVFMJEQZ-QPLCGJKRSA-N
• XLogP: 4.27
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 43979849) is N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2cc(C)c(C)cc21.

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

The InChIKey is SZPZQQRVFMJEQZ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-5-12-28-22-14-17(2)18(3)15-23(22)33-25(28)26-24(29)19-8-10-21(11-9-19)34(30,31)27(4)16-20-7-6-13-32-20/h8-11,14-15,20H,5-7,12-13,16H2,1-4H3/b26-25-.

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

N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 501.67 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 43979849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).