3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

C24H25N3O3S — CID 4831445

About 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine

3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 4831445) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 4831445
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2N=C2CCCCC2)cc1
• InChI: InChI=1S/C24H25N3O3S/c1-28-20-10-8-18(9-11-20)25-24-27(26-19-5-3-2-4-6-19)21(16-31-24)17-7-12-22-23(15-17)30-14-13-29-22/h7-12,15-16H,2-6,13-14H2,1H3/b25-24-
• InChIKey: JKQUGSPSRAPUBU-IZHYLOQSSA-N
• XLogP: 5.40
• TPSA: 57.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (CID 4831445) is 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2N=C2CCCCC2)cc1.

What is the InChIKey of 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is JKQUGSPSRAPUBU-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-28-20-10-8-18(9-11-20)25-24-27(26-19-5-3-2-4-6-19)21(16-31-24)17-7-12-22-23(15-17)30-14-13-29-22/h7-12,15-16H,2-6,13-14H2,1H3/b25-24-.

What are the key properties of 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine?

3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 435.55 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4831445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).