N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

C24H23N3O3S — CID 6066301

About N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6066301) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• PubChem CID: 6066301
• Molecular Formula: C24H23N3O3S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.15
• IUPAC Name: N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• SMILES: COc1cccc(OCCCOc2cccc(/C=N\Nc3nc4ccccc4s3)c2)c1
• InChI: InChI=1S/C24H23N3O3S/c1-28-19-8-5-10-21(16-19)30-14-6-13-29-20-9-4-7-18(15-20)17-25-27-24-26-22-11-2-3-12-23(22)31-24/h2-5,7-12,15-17H,6,13-14H2,1H3,(H,26,27)/b25-17-
• InChIKey: KSIONBJPBMFFLC-UQQQWYQISA-N
• XLogP: 5.60
• TPSA: 64.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6066301) is N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is COc1cccc(OCCCOc2cccc(/C=N\Nc3nc4ccccc4s3)c2)c1.

What is the InChIKey of N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The InChIKey is KSIONBJPBMFFLC-UQQQWYQISA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-28-19-8-5-10-21(16-19)30-14-6-13-29-20-9-4-7-18(15-20)17-25-27-24-26-22-11-2-3-12-23(22)31-24/h2-5,7-12,15-17H,6,13-14H2,1H3,(H,26,27)/b25-17-.

What are the key properties of N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 433.53 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6066301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).