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

C26H25N3O7S2 — CID 121043403

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

methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121043403) has the molecular formula C26H25N3O7S2 and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121043403
• Molecular Formula: C26H25N3O7S2
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.11
• IUPAC Name: methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(OC)cc3)c1)n2CC(=O)OC
• InChI: InChI=1S/C26H25N3O7S2/c1-4-36-20-10-13-22-23(15-20)37-26(29(22)16-24(30)35-3)27-25(31)17-6-5-7-18(14-17)28-38(32,33)21-11-8-19(34-2)9-12-21/h5-15,28H,4,16H2,1-3H3/b27-26-
• InChIKey: IPIBSVTVDYBJPT-RQZHXJHFSA-N
• XLogP: 3.83
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121043403) is methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(OC)cc3)c1)n2CC(=O)OC.

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

The InChIKey is IPIBSVTVDYBJPT-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O7S2/c1-4-36-20-10-13-22-23(15-20)37-26(29(22)16-24(30)35-3)27-25(31)17-6-5-7-18(14-17)28-38(32,33)21-11-8-19(34-2)9-12-21/h5-15,28H,4,16H2,1-3H3/b27-26-.

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

methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 555.63 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121043403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).