ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C22H22N4O7S2 — CID 16851697

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

ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851697) has the molecular formula C22H22N4O7S2 and a molecular weight of 518.57 g/mol. Its IUPAC name is ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16851697
• Molecular Formula: C22H22N4O7S2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.09
• IUPAC Name: ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C22H22N4O7S2/c1-3-33-20(27)13-25-18-12-16(26(29)30)8-11-19(18)34-22(25)23-21(28)14-4-9-17(10-5-14)35(31,32)24(2)15-6-7-15/h4-5,8-12,15H,3,6-7,13H2,1-2H3/b23-22-
• InChIKey: BKIOZRGEFQZZHM-FCQUAONHSA-N
• XLogP: 2.70
• TPSA: 141.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851697) is ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2ccc([N+](=O)[O-])cc21.

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

The InChIKey is BKIOZRGEFQZZHM-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N4O7S2/c1-3-33-20(27)13-25-18-12-16(26(29)30)8-11-19(18)34-22(25)23-21(28)14-4-9-17(10-5-14)35(31,32)24(2)15-6-7-15/h4-5,8-12,15H,3,6-7,13H2,1-2H3/b23-22-.

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

ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 518.57 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).