methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate

C26H25N3O7S2 — CID 121043363

About methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 121043363) has the molecular formula C26H25N3O7S2 and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 121043363
• Molecular Formula: C26H25N3O7S2
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.11
• IUPAC Name: methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: COCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C26H25N3O7S2/c1-34-14-13-29-22-12-7-18(25(31)36-3)16-23(22)37-26(29)27-24(30)17-5-4-6-19(15-17)28-38(32,33)21-10-8-20(35-2)9-11-21/h4-12,15-16,28H,13-14H2,1-3H3/b27-26-
• InChIKey: ZAHDOLUOHLBSLZ-RQZHXJHFSA-N
• XLogP: 3.69
• 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	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate (CID 121043363) is methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is ZAHDOLUOHLBSLZ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O7S2/c1-34-14-13-29-22-12-7-18(25(31)36-3)16-23(22)37-26(29)27-24(30)17-5-4-6-19(15-17)28-38(32,33)21-10-8-20(35-2)9-11-21/h4-12,15-16,28H,13-14H2,1-3H3/b27-26-.

What are the key properties of methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate?

methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121043363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).