methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

C26H33N3O6S2 — CID 43942260

About methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942260) has the molecular formula C26H33N3O6S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942260
• Molecular Formula: C26H33N3O6S2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.18
• IUPAC Name: methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC(=O)OC)cc1
• InChI: InChI=1S/C26H33N3O6S2/c1-5-7-16-28(17-8-6-2)37(32,33)20-14-12-19(13-15-20)25(31)27-26-29(18-23(30)35-4)24-21(34-3)10-9-11-22(24)36-26/h9-15H,5-8,16-18H2,1-4H3/b27-26-
• InChIKey: UECNJBCHEPPZQF-RQZHXJHFSA-N
• XLogP: 4.22
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (CID 43942260) is methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC(=O)OC)cc1.

What is the InChIKey of methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is UECNJBCHEPPZQF-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O6S2/c1-5-7-16-28(17-8-6-2)37(32,33)20-14-12-19(13-15-20)25(31)27-26-29(18-23(30)35-4)24-21(34-3)10-9-11-22(24)36-26/h9-15H,5-8,16-18H2,1-4H3/b27-26-.

What are the key properties of methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 547.70 g/mol, XLogP of 4.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).