N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide

C27H25N5O5S2 — CID 44944547

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 44944547) has the molecular formula C27H25N5O5S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 44944547
• Molecular Formula: C27H25N5O5S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.13
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
• InChI: InChI=1S/C27H25N5O5S2/c1-19-5-14-24-25(17-19)38-27(29-24)31(28-18-20-6-10-22(11-7-20)32(34)35)26(33)21-8-12-23(13-9-21)39(36,37)30-15-3-2-4-16-30/h5-14,17-18H,2-4,15-16H2,1H3/b28-18+
• InChIKey: ATRAULKRQHQWSV-MTDXEUNCSA-N
• XLogP: 5.37
• TPSA: 126.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide (CID 44944547) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide is Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is ATRAULKRQHQWSV-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H25N5O5S2/c1-19-5-14-24-25(17-19)38-27(29-24)31(28-18-20-6-10-22(11-7-20)32(34)35)26(33)21-8-12-23(13-9-21)39(36,37)30-15-3-2-4-16-30/h5-14,17-18H,2-4,15-16H2,1H3/b28-18+.

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 563.66 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 44944547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).