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

C25H24N4O8S3 — CID 121045433

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

ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 121045433) has the molecular formula C25H24N4O8S3 and a molecular weight of 604.69 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121045433
• Molecular Formula: C25H24N4O8S3
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.08
• IUPAC Name: ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C25H24N4O8S3/c1-3-37-23(30)15-29-21-13-12-20(39(26,32)33)14-22(21)38-25(29)27-24(31)16-4-6-17(7-5-16)28-40(34,35)19-10-8-18(36-2)9-11-19/h4-14,28H,3,15H2,1-2H3,(H2,26,32,33)/b27-25-
• InChIKey: BSDVIDZQFMKTIL-RFBIWTDZSA-N
• XLogP: 2.46
• TPSA: 176.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 121045433) is ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(S(N)(=O)=O)ccc21.

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

The InChIKey is BSDVIDZQFMKTIL-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H24N4O8S3/c1-3-37-23(30)15-29-21-13-12-20(39(26,32)33)14-22(21)38-25(29)27-24(31)16-4-6-17(7-5-16)28-40(34,35)19-10-8-18(36-2)9-11-19/h4-14,28H,3,15H2,1-2H3,(H2,26,32,33)/b27-25-.

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

ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 604.69 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121045433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).