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

C28H28ClN3O5S2 — CID 121043056

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

ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121043056) has the molecular formula C28H28ClN3O5S2 and a molecular weight of 586.14 g/mol. Its IUPAC name is ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121043056
• Molecular Formula: C28H28ClN3O5S2
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.12
• IUPAC Name: ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)n2CC(=O)OCC
• InChI: InChI=1S/C28H28ClN3O5S2/c1-3-5-7-19-10-15-24-25(16-19)38-28(32(24)18-26(33)37-4-2)30-27(34)20-8-6-9-22(17-20)31-39(35,36)23-13-11-21(29)12-14-23/h6,8-17,31H,3-5,7,18H2,1-2H3/b30-28-
• InChIKey: JXPRKVANBGJRDE-HYOGKJQXSA-N
• XLogP: 5.80
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121043056) is ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)n2CC(=O)OCC.

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

The InChIKey is JXPRKVANBGJRDE-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H28ClN3O5S2/c1-3-5-7-19-10-15-24-25(16-19)38-28(32(24)18-26(33)37-4-2)30-27(34)20-8-6-9-22(17-20)31-39(35,36)23-13-11-21(29)12-14-23/h6,8-17,31H,3-5,7,18H2,1-2H3/b30-28-.

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

ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 586.14 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-butyl-2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121043056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).