ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C26H33N3O5S2 — CID 40996495

About ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40996495) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40996495
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)n2CC(=O)OCC
• InChI: InChI=1S/C26H33N3O5S2/c1-5-9-10-19-11-16-22-23(17-19)35-26(29(22)18-24(30)34-8-4)27-25(31)20-12-14-21(15-13-20)36(32,33)28(6-2)7-3/h11-17H,5-10,18H2,1-4H3/b27-26-
• InChIKey: HSFKKRXQFUQYBM-RQZHXJHFSA-N
• XLogP: 4.38
• 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	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 40996495) is ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)n2CC(=O)OCC.

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

The InChIKey is HSFKKRXQFUQYBM-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-5-9-10-19-11-16-22-23(17-19)35-26(29(22)18-24(30)34-8-4)27-25(31)20-12-14-21(15-13-20)36(32,33)28(6-2)7-3/h11-17H,5-10,18H2,1-4H3/b27-26-.

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

ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 531.70 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40996495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).