methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

C24H24N4O7S — CID 43940929

About methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43940929) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 43940929
• Molecular Formula: C24H24N4O7S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.14
• IUPAC Name: methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C24H24N4O7S/c1-34-21(29)14-27-18-9-7-16(23(31)35-2)13-20(18)36-24(27)25-22(30)15-6-8-17(19(12-15)28(32)33)26-10-4-3-5-11-26/h6-9,12-13H,3-5,10-11,14H2,1-2H3/b25-24-
• InChIKey: IAGMVKOTBIKRJN-IZHYLOQSSA-N
• XLogP: 3.30
• TPSA: 133.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 43940929) is methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is IAGMVKOTBIKRJN-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-34-21(29)14-27-18-9-7-16(23(31)35-2)13-20(18)36-24(27)25-22(30)15-6-8-17(19(12-15)28(32)33)26-10-4-3-5-11-26/h6-9,12-13H,3-5,10-11,14H2,1-2H3/b25-24-.

What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?

methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43940929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).