methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C26H25N3O8S2 — CID 121043344

About methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121043344) has the molecular formula C26H25N3O8S2 and a molecular weight of 571.63 g/mol. Its IUPAC name is methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121043344
• Molecular Formula: C26H25N3O8S2
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.11
• IUPAC Name: methyl 2-[4,7-dimethoxy-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)sc2c(OC)ccc(OC)c21
• InChI: InChI=1S/C26H25N3O8S2/c1-34-18-8-10-19(11-9-18)39(32,33)28-17-7-5-6-16(14-17)25(31)27-26-29(15-22(30)37-4)23-20(35-2)12-13-21(36-3)24(23)38-26/h5-14,28H,15H2,1-4H3/b27-26-
• InChIKey: KPQSCCPDWUWJGU-RQZHXJHFSA-N
• XLogP: 3.44
• TPSA: 134.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121043344) is methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4,7-dimethoxy-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)sc2c(OC)ccc(OC)c21.

What is the InChIKey of methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is KPQSCCPDWUWJGU-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O8S2/c1-34-18-8-10-19(11-9-18)39(32,33)28-17-7-5-6-16(14-17)25(31)27-26-29(15-22(30)37-4)23-20(35-2)12-13-21(36-3)24(23)38-26/h5-14,28H,15H2,1-4H3/b27-26-.

What are the key properties of methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 571.63 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121043344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).