N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C24H20FN3O4S — CID 44945856

About N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44945856) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44945856
• Molecular Formula: C24H20FN3O4S
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.12
• IUPAC Name: N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1cc(OC)cc(C(=O)N(/N=C/c2ccc(F)cc2)c2nc3ccc(OC)cc3s2)c1
• InChI: InChI=1S/C24H20FN3O4S/c1-30-18-8-9-21-22(13-18)33-24(27-21)28(26-14-15-4-6-17(25)7-5-15)23(29)16-10-19(31-2)12-20(11-16)32-3/h4-14H,1-3H3/b26-14+
• InChIKey: QMSNTRYNSMFCBZ-VULFUBBASA-N
• XLogP: 5.14
• TPSA: 73.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 44945856) is N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1cc(OC)cc(C(=O)N(/N=C/c2ccc(F)cc2)c2nc3ccc(OC)cc3s2)c1.

What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is QMSNTRYNSMFCBZ-VULFUBBASA-N. The full InChI is InChI=1S/C24H20FN3O4S/c1-30-18-8-9-21-22(13-18)33-24(27-21)28(26-14-15-4-6-17(25)7-5-15)23(29)16-10-19(31-2)12-20(11-16)32-3/h4-14H,1-3H3/b26-14+.

What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 465.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44945856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).