3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine

C25H29N3O2S — CID 4848245

About 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine

3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 4848245) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine
• PubChem CID: 4848245
• Molecular Formula: C25H29N3O2S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.20
• IUPAC Name: 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine
• SMILES: CC(C)/N=c1\scc(-c2ccc3c(c2)OCCO3)n1N=Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H29N3O2S/c1-17(2)27-24-28(26-15-18-6-9-20(10-7-18)25(3,4)5)21(16-31-24)19-8-11-22-23(14-19)30-13-12-29-22/h6-11,14-17H,12-13H2,1-5H3/b26-15?,27-24-
• InChIKey: XWYYLAIKEVDMIJ-DIWAOZPISA-N
• XLogP: 5.48
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine?

The IUPAC name of 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine (CID 4848245) is 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2ccc3c(c2)OCCO3)n1N=Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine?

The InChIKey is XWYYLAIKEVDMIJ-DIWAOZPISA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17(2)27-24-28(26-15-18-6-9-20(10-7-18)25(3,4)5)21(16-31-24)19-8-11-22-23(14-19)30-13-12-29-22/h6-11,14-17H,12-13H2,1-5H3/b26-15?,27-24-.

What are the key properties of 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine?

3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 435.59 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenyl)methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 4848245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).