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

C29H31N3O6S2 — CID 121045487

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

ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121045487) has the molecular formula C29H31N3O6S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121045487
• Molecular Formula: C29H31N3O6S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.17
• IUPAC Name: ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(OC)cc3)cc1)n2CC(=O)OCC
• InChI: InChI=1S/C29H31N3O6S2/c1-4-6-7-20-8-17-25-26(18-20)39-29(32(25)19-27(33)38-5-2)30-28(34)21-9-11-22(12-10-21)31-40(35,36)24-15-13-23(37-3)14-16-24/h8-18,31H,4-7,19H2,1-3H3/b30-29-
• InChIKey: GLFYEJCBNZXJRK-FLWNBWAVSA-N
• XLogP: 5.16
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121045487) is ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

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

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

The InChIKey is GLFYEJCBNZXJRK-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H31N3O6S2/c1-4-6-7-20-8-17-25-26(18-20)39-29(32(25)19-27(33)38-5-2)30-28(34)21-9-11-22(12-10-21)31-40(35,36)24-15-13-23(37-3)14-16-24/h8-18,31H,4-7,19H2,1-3H3/b30-29-.

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

ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 581.72 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121045487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).