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

C26H25N3O6S2 — CID 121044166

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

ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121044166) has the molecular formula C26H25N3O6S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121044166
• Molecular Formula: C26H25N3O6S2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.12
• IUPAC Name: ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2cc(OC)ccc21
• InChI: InChI=1S/C26H25N3O6S2/c1-4-35-24(30)16-29-22-14-11-20(34-3)15-23(22)36-26(29)27-25(31)18-7-9-19(10-8-18)28-37(32,33)21-12-5-17(2)6-13-21/h5-15,28H,4,16H2,1-3H3/b27-26-
• InChIKey: MUWATQCIZKIUJJ-RQZHXJHFSA-N
• XLogP: 4.12
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121044166) is ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

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

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

The InChIKey is MUWATQCIZKIUJJ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O6S2/c1-4-35-24(30)16-29-22-14-11-20(34-3)15-23(22)36-26(29)27-25(31)18-7-9-19(10-8-18)28-37(32,33)21-12-5-17(2)6-13-21/h5-15,28H,4,16H2,1-3H3/b27-26-.

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

ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 539.64 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121044166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).