N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine

C23H23ClN2O2S — CID 4263701

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

N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine (PubChem CID 4263701) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine
• PubChem CID: 4263701
• Molecular Formula: C23H23ClN2O2S
• Molecular Weight: 426.97 g/mol
• Exact Mass: 426.12
• IUPAC Name: N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine
• SMILES: Clc1ccccc1/N=c1\scc(-c2ccc3c(c2)OCCO3)n1C1CCCCC1
• InChI: InChI=1S/C23H23ClN2O2S/c24-18-8-4-5-9-19(18)25-23-26(17-6-2-1-3-7-17)20(15-29-23)16-10-11-21-22(14-16)28-13-12-27-21/h4-5,8-11,14-15,17H,1-3,6-7,12-13H2/b25-23-
• InChIKey: QEDCWRPRPVFRFT-BZZOAKBMSA-N
• XLogP: 6.38
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.97
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine (CID 4263701) is N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine.

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

The canonical SMILES for N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine is Clc1ccccc1/N=c1\scc(-c2ccc3c(c2)OCCO3)n1C1CCCCC1.

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

The InChIKey is QEDCWRPRPVFRFT-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c24-18-8-4-5-9-19(18)25-23-26(17-6-2-1-3-7-17)20(15-29-23)16-10-11-21-22(14-16)28-13-12-27-21/h4-5,8-11,14-15,17H,1-3,6-7,12-13H2/b25-23-.

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

N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine has a molecular weight of 426.97 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4263701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).