N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C28H27N5O6S2 — CID 44945807

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44945807) has the molecular formula C28H27N5O6S2 and a molecular weight of 593.69 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 44945807
• Molecular Formula: C28H27N5O6S2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.14
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1
• InChI: InChI=1S/C28H27N5O6S2/c1-19-13-15-31(16-14-19)41(37,38)24-10-5-21(6-11-24)27(34)32(29-18-20-3-7-22(8-4-20)33(35)36)28-30-25-12-9-23(39-2)17-26(25)40-28/h3-12,17-19H,13-16H2,1-2H3/b29-18+
• InChIKey: PVFDGIBABNBOGB-RDRPBHBLSA-N
• XLogP: 5.31
• TPSA: 135.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44945807) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The InChIKey is PVFDGIBABNBOGB-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H27N5O6S2/c1-19-13-15-31(16-14-19)41(37,38)24-10-5-21(6-11-24)27(34)32(29-18-20-3-7-22(8-4-20)33(35)36)28-30-25-12-9-23(39-2)17-26(25)40-28/h3-12,17-19H,13-16H2,1-2H3/b29-18+.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 593.69 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).