methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C23H17ClN4O7S2 — CID 121042984

About methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 121042984) has the molecular formula C23H17ClN4O7S2 and a molecular weight of 561.00 g/mol. Its IUPAC name is methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121042984
• Molecular Formula: C23H17ClN4O7S2
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.02
• IUPAC Name: methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C23H17ClN4O7S2/c1-35-21(29)13-27-19-10-7-17(28(31)32)12-20(19)36-23(27)25-22(30)14-3-2-4-16(11-14)26-37(33,34)18-8-5-15(24)6-9-18/h2-12,26H,13H2,1H3/b25-23-
• InChIKey: WIRZJDSNZGEURH-BZZOAKBMSA-N
• XLogP: 3.98
• TPSA: 149.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
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 methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 121042984) is methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is WIRZJDSNZGEURH-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H17ClN4O7S2/c1-35-21(29)13-27-19-10-7-17(28(31)32)12-20(19)36-23(27)25-22(30)14-3-2-4-16(11-14)26-37(33,34)18-8-5-15(24)6-9-18/h2-12,26H,13H2,1H3/b25-23-.

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

methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 561.00 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121042984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).