methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C24H29N3O7S2 — CID 43979364

About methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979364) has the molecular formula C24H29N3O7S2 and a molecular weight of 535.64 g/mol. Its IUPAC name is methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43979364
• Molecular Formula: C24H29N3O7S2
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.14
• IUPAC Name: methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C24H29N3O7S2/c1-6-7-12-26(2)36(30,31)17-10-8-16(9-11-17)23(29)25-24-27(15-22(28)34-5)18-13-19(32-3)20(33-4)14-21(18)35-24/h8-11,13-14H,6-7,12,15H2,1-5H3/b25-24-
• InChIKey: ZYODAZAQZZMJKT-IZHYLOQSSA-N
• XLogP: 3.05
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 43979364) is methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OC)cc1.

What is the InChIKey of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is ZYODAZAQZZMJKT-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O7S2/c1-6-7-12-26(2)36(30,31)17-10-8-16(9-11-17)23(29)25-24-27(15-22(28)34-5)18-13-19(32-3)20(33-4)14-21(18)35-24/h8-11,13-14H,6-7,12,15H2,1-5H3/b25-24-.

What are the key properties of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 535.64 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).