N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

C25H25N3O4S — CID 6891729

About N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6891729) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• PubChem CID: 6891729
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• SMILES: COc1cc(/C=N/Nc2nc3ccccc3s2)cc(OC)c1OCCOc1cccc(C)c1
• InChI: InChI=1S/C25H25N3O4S/c1-17-7-6-8-19(13-17)31-11-12-32-24-21(29-2)14-18(15-22(24)30-3)16-26-28-25-27-20-9-4-5-10-23(20)33-25/h4-10,13-16H,11-12H2,1-3H3,(H,27,28)/b26-16+
• InChIKey: JBLPKKIWFLLGEF-WGOQTCKBSA-N
• XLogP: 5.53
• TPSA: 74.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6891729) is N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is COc1cc(/C=N/Nc2nc3ccccc3s2)cc(OC)c1OCCOc1cccc(C)c1.

What is the InChIKey of N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The InChIKey is JBLPKKIWFLLGEF-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-17-7-6-8-19(13-17)31-11-12-32-24-21(29-2)14-18(15-22(24)30-3)16-26-28-25-27-20-9-4-5-10-23(20)33-25/h4-10,13-16H,11-12H2,1-3H3,(H,27,28)/b26-16+.

What are the key properties of N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 463.56 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6891729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).