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

C28H28FN3O5S2 — CID 121044621

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

ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121044621) has the molecular formula C28H28FN3O5S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121044621
• Molecular Formula: C28H28FN3O5S2
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.15
• IUPAC Name: ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1)n2CC(=O)OCC
• InChI: InChI=1S/C28H28FN3O5S2/c1-3-5-6-19-7-16-24-25(17-19)38-28(32(24)18-26(33)37-4-2)30-27(34)20-8-12-22(13-9-20)31-39(35,36)23-14-10-21(29)11-15-23/h7-17,31H,3-6,18H2,1-2H3/b30-28-
• InChIKey: JPKYFOTYMGCGCB-HYOGKJQXSA-N
• XLogP: 5.29
• 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	569.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121044621) is ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1)n2CC(=O)OCC.

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

The InChIKey is JPKYFOTYMGCGCB-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H28FN3O5S2/c1-3-5-6-19-7-16-24-25(17-19)38-28(32(24)18-26(33)37-4-2)30-27(34)20-8-12-22(13-9-20)31-39(35,36)23-14-10-21(29)11-15-23/h7-17,31H,3-6,18H2,1-2H3/b30-28-.

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

ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 569.68 g/mol, XLogP of 5.29, 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-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121044621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).