methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C22H22N4O7S2 — CID 16924238

About methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16924238) has the molecular formula C22H22N4O7S2 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16924238
• Molecular Formula: C22H22N4O7S2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.09
• IUPAC Name: methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C22H22N4O7S2/c1-14-5-8-16(9-6-14)35(31,32)25-11-3-4-18(25)21(28)23-22-24(13-20(27)33-2)17-10-7-15(26(29)30)12-19(17)34-22/h5-10,12,18H,3-4,11,13H2,1-2H3/b23-22-
• InChIKey: NLCVHFOGKRJPBS-FCQUAONHSA-N
• XLogP: 2.37
• TPSA: 141.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.37
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 methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 16924238) is methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is NLCVHFOGKRJPBS-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N4O7S2/c1-14-5-8-16(9-6-14)35(31,32)25-11-3-4-18(25)21(28)23-22-24(13-20(27)33-2)17-10-7-15(26(29)30)12-19(17)34-22/h5-10,12,18H,3-4,11,13H2,1-2H3/b23-22-.

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

methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 518.57 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16924238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).