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

C25H23N3O7S2 — CID 121043402

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

methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121043402) has the molecular formula C25H23N3O7S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121043402
• Molecular Formula: C25H23N3O7S2
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.10
• IUPAC Name: methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)sc2cc(OC)ccc21
• InChI: InChI=1S/C25H23N3O7S2/c1-33-18-7-10-20(11-8-18)37(31,32)27-17-6-4-5-16(13-17)24(30)26-25-28(15-23(29)35-3)21-12-9-19(34-2)14-22(21)36-25/h4-14,27H,15H2,1-3H3/b26-25-
• InChIKey: CTTDFJGBPRDUDT-QPLCGJKRSA-N
• XLogP: 3.43
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121043402) is methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)sc2cc(OC)ccc21.

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

The InChIKey is CTTDFJGBPRDUDT-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O7S2/c1-33-18-7-10-20(11-8-18)37(31,32)27-17-6-4-5-16(13-17)24(30)26-25-28(15-23(29)35-3)21-12-9-19(34-2)14-22(21)36-25/h4-14,27H,15H2,1-3H3/b26-25-.

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

methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 541.61 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121043402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).