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

C27H27N3O7S2 — CID 121044098

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

ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121044098) has the molecular formula C27H27N3O7S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121044098
• Molecular Formula: C27H27N3O7S2
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.13
• IUPAC Name: ethyl 2-[4,7-dimethoxy-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)sc2c(OC)ccc(OC)c21
• InChI: InChI=1S/C27H27N3O7S2/c1-5-37-23(31)16-30-24-21(35-3)14-15-22(36-4)25(24)38-27(30)28-26(32)18-8-10-19(11-9-18)29-39(33,34)20-12-6-17(2)7-13-20/h6-15,29H,5,16H2,1-4H3/b28-27-
• InChIKey: QIHDISKKTZZJSK-DQSJHHFOSA-N
• XLogP: 4.13
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121044098) is ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

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

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

The InChIKey is QIHDISKKTZZJSK-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O7S2/c1-5-37-23(31)16-30-24-21(35-3)14-15-22(36-4)25(24)38-27(30)28-26(32)18-8-10-19(11-9-18)29-39(33,34)20-12-6-17(2)7-13-20/h6-15,29H,5,16H2,1-4H3/b28-27-.

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

ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 569.66 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121044098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).