ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C27H26N4O7S2 — CID 5054994

About ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 5054994) has the molecular formula C27H26N4O7S2 and a molecular weight of 582.66 g/mol. Its IUPAC name is ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5054994
• Molecular Formula: C27H26N4O7S2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.12
• IUPAC Name: ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C27H26N4O7S2/c1-3-29(17-19-8-6-5-7-9-19)40(36,37)22-13-10-20(11-14-22)26(33)28-27-30(18-25(32)38-4-2)23-15-12-21(31(34)35)16-24(23)39-27/h5-16H,3-4,17-18H2,1-2H3/b28-27-
• InChIKey: RPVXIQMZAHWHCH-DQSJHHFOSA-N
• XLogP: 4.13
• TPSA: 141.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.13
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-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 5054994) is ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is RPVXIQMZAHWHCH-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H26N4O7S2/c1-3-29(17-19-8-6-5-7-9-19)40(36,37)22-13-10-20(11-14-22)26(33)28-27-30(18-25(32)38-4-2)23-15-12-21(31(34)35)16-24(23)39-27/h5-16H,3-4,17-18H2,1-2H3/b28-27-.

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

ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 582.66 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5054994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).