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

C25H30BrN3O5S2 — CID 5065596

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

methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5065596) has the molecular formula C25H30BrN3O5S2 and a molecular weight of 596.57 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5065596
• Molecular Formula: C25H30BrN3O5S2
• Molecular Weight: 596.57 g/mol
• Exact Mass: 595.08
• IUPAC Name: methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C25H30BrN3O5S2/c1-4-6-14-28(15-7-5-2)36(32,33)20-11-8-18(9-12-20)24(31)27-25-29(17-23(30)34-3)21-13-10-19(26)16-22(21)35-25/h8-13,16H,4-7,14-15,17H2,1-3H3/b27-25-
• InChIKey: YVZKQKRZWKQRSB-RFBIWTDZSA-N
• XLogP: 4.97
• 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	596.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 5065596) is methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

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

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

The InChIKey is YVZKQKRZWKQRSB-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H30BrN3O5S2/c1-4-6-14-28(15-7-5-2)36(32,33)20-11-8-18(9-12-20)24(31)27-25-29(17-23(30)34-3)21-13-10-19(26)16-22(21)35-25/h8-13,16H,4-7,14-15,17H2,1-3H3/b27-25-.

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

methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 596.57 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5065596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).