methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate

C26H33N3O5S2 — CID 3347818

About methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3347818) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3347818
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C26H33N3O5S2/c1-5-7-15-28(16-8-6-2)36(32,33)21-12-10-20(11-13-21)25(31)27-26-29(18-24(30)34-4)22-14-9-19(3)17-23(22)35-26/h9-14,17H,5-8,15-16,18H2,1-4H3/b27-26-
• InChIKey: LQSVDYFQJYXYHF-RQZHXJHFSA-N
• XLogP: 4.52
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 3347818) is methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1.

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

The InChIKey is LQSVDYFQJYXYHF-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-5-7-15-28(16-8-6-2)36(32,33)21-12-10-20(11-13-21)25(31)27-26-29(18-24(30)34-4)22-14-9-19(3)17-23(22)35-26/h9-14,17H,5-8,15-16,18H2,1-4H3/b27-26-.

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

methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 531.70 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3347818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).