ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C28H37N3O7S2 — CID 43979372

About ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979372) has the molecular formula C28H37N3O7S2 and a molecular weight of 591.75 g/mol. Its IUPAC name is ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43979372
• Molecular Formula: C28H37N3O7S2
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.21
• IUPAC Name: ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C28H37N3O7S2/c1-6-9-15-30(16-10-7-2)40(34,35)21-13-11-20(12-14-21)27(33)29-28-31(19-26(32)38-8-3)22-17-23(36-4)24(37-5)18-25(22)39-28/h11-14,17-18H,6-10,15-16,19H2,1-5H3/b29-28-
• InChIKey: VLHPFFGUZORWGL-ZIADKAODSA-N
• XLogP: 4.62
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 43979372) is ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

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

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

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

The InChIKey is VLHPFFGUZORWGL-ZIADKAODSA-N. The full InChI is InChI=1S/C28H37N3O7S2/c1-6-9-15-30(16-10-7-2)40(34,35)21-13-11-20(12-14-21)27(33)29-28-31(19-26(32)38-8-3)22-17-23(36-4)24(37-5)18-25(22)39-28/h11-14,17-18H,6-10,15-16,19H2,1-5H3/b29-28-.

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

ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 591.75 g/mol, XLogP of 4.62, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).