ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C24H29N3O7S2 — CID 121055474

About ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121055474) has the molecular formula C24H29N3O7S2 and a molecular weight of 535.64 g/mol. Its IUPAC name is ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121055474
• Molecular Formula: C24H29N3O7S2
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.14
• IUPAC Name: ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C24H29N3O7S2/c1-7-34-22(28)14-27-18-12-19(32-5)20(33-6)13-21(18)35-24(27)25-23(29)16-8-10-17(11-9-16)36(30,31)26(4)15(2)3/h8-13,15H,7,14H2,1-6H3/b25-24-
• InChIKey: QNGCJBVOWOCZMX-IZHYLOQSSA-N
• XLogP: 3.05
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121055474) is ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is QNGCJBVOWOCZMX-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O7S2/c1-7-34-22(28)14-27-18-12-19(32-5)20(33-6)13-21(18)35-24(27)25-23(29)16-8-10-17(11-9-16)36(30,31)26(4)15(2)3/h8-13,15H,7,14H2,1-6H3/b25-24-.

What are the key properties of ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 535.64 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5,6-dimethoxy-2-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121055474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).