N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

C26H23FN4O5S2 — CID 44945861

About N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 44945861) has the molecular formula C26H23FN4O5S2 and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 44945861
• Molecular Formula: C26H23FN4O5S2
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
• InChI: InChI=1S/C26H23FN4O5S2/c1-35-21-8-11-23-24(16-21)37-26(29-23)31(28-17-18-2-6-20(27)7-3-18)25(32)19-4-9-22(10-5-19)38(33,34)30-12-14-36-15-13-30/h2-11,16-17H,12-15H2,1H3/b28-17+
• InChIKey: XIHFZEUXLIYWRQ-OGLMXYFKSA-N
• XLogP: 4.15
• TPSA: 101.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?

The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (CID 44945861) is N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.

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

The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is COc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1.

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

The InChIKey is XIHFZEUXLIYWRQ-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H23FN4O5S2/c1-35-21-8-11-23-24(16-21)37-26(29-23)31(28-17-18-2-6-20(27)7-3-18)25(32)19-4-9-22(10-5-19)38(33,34)30-12-14-36-15-13-30/h2-11,16-17H,12-15H2,1H3/b28-17+.

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

N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 554.63 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 44945861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).