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

C26H25N3O7S3 — CID 121044168

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

ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 121044168) has the molecular formula C26H25N3O7S3 and a molecular weight of 587.70 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121044168
• Molecular Formula: C26H25N3O7S3
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.09
• IUPAC Name: ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C26H25N3O7S3/c1-4-36-24(30)16-29-22-14-13-21(38(3,32)33)15-23(22)37-26(29)27-25(31)18-7-9-19(10-8-18)28-39(34,35)20-11-5-17(2)6-12-20/h5-15,28H,4,16H2,1-3H3/b27-26-
• InChIKey: URHAQISIDDNYOH-RQZHXJHFSA-N
• XLogP: 3.52
• TPSA: 140.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 121044168) is ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

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

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

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

The InChIKey is URHAQISIDDNYOH-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O7S3/c1-4-36-24(30)16-29-22-14-13-21(38(3,32)33)15-23(22)37-26(29)27-25(31)18-7-9-19(10-8-18)28-39(34,35)20-11-5-17(2)6-12-20/h5-15,28H,4,16H2,1-3H3/b27-26-.

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

ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 587.70 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121044168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).