methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C26H30N4O5S — CID 43941390

About methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941390) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941390
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3CCCCC3)c([N+](=O)[O-])c1)n2CC(=O)OC
• InChI: InChI=1S/C26H30N4O5S/c1-3-4-8-18-9-11-21-23(15-18)36-26(29(21)17-24(31)35-2)27-25(32)19-10-12-20(22(16-19)30(33)34)28-13-6-5-7-14-28/h9-12,15-16H,3-8,13-14,17H2,1-2H3/b27-26-
• InChIKey: WGDNIZCRVRHCOF-RQZHXJHFSA-N
• XLogP: 4.86
• TPSA: 107.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43941390) is methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3CCCCC3)c([N+](=O)[O-])c1)n2CC(=O)OC.

What is the InChIKey of methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is WGDNIZCRVRHCOF-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-3-4-8-18-9-11-21-23(15-18)36-26(29(21)17-24(31)35-2)27-25(32)19-10-12-20(22(16-19)30(33)34)28-13-6-5-7-14-28/h9-12,15-16H,3-8,13-14,17H2,1-2H3/b27-26-.

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

methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 510.62 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).