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

C26H33N3O5S2 — CID 44953685

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

methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 44953685) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 44953685
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCC(=O)OC)cc1
• InChI: InChI=1S/C26H33N3O5S2/c1-4-6-17-28(18-7-5-2)36(32,33)21-14-12-20(13-15-21)25(31)27-26-29(19-16-24(30)34-3)22-10-8-9-11-23(22)35-26/h8-15H,4-7,16-19H2,1-3H3/b27-26-
• InChIKey: BNMGHLLUYXCRFB-RQZHXJHFSA-N
• XLogP: 4.60
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate (CID 44953685) is methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate.

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

The canonical SMILES for methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCC(=O)OC)cc1.

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

The InChIKey is BNMGHLLUYXCRFB-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-4-6-17-28(18-7-5-2)36(32,33)21-14-12-20(13-15-21)25(31)27-26-29(19-16-24(30)34-3)22-10-8-9-11-23(22)35-26/h8-15H,4-7,16-19H2,1-3H3/b27-26-.

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

methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 531.70 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 44953685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).