3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine

C21H15ClN2O3S — CID 23992842

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine (PubChem CID 23992842) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine
• PubChem CID: 23992842
• Molecular Formula: C21H15ClN2O3S
• Molecular Weight: 410.88 g/mol
• Exact Mass: 410.05
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine
• SMILES: Clc1cccc(/N=c2\scc(-c3ccco3)n2Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C21H15ClN2O3S/c22-15-3-1-4-16(10-15)23-21-24(17(12-28-21)18-5-2-8-25-18)11-14-6-7-19-20(9-14)27-13-26-19/h1-10,12H,11,13H2/b23-21-
• InChIKey: VLYVXDUTNJPZLJ-LNVKXUELSA-N
• XLogP: 5.47
• TPSA: 48.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.88
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine (CID 23992842) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine is Clc1cccc(/N=c2\scc(-c3ccco3)n2Cc2ccc3c(c2)OCO3)c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine?

The InChIKey is VLYVXDUTNJPZLJ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c22-15-3-1-4-16(10-15)23-21-24(17(12-28-21)18-5-2-8-25-18)11-14-6-7-19-20(9-14)27-13-26-19/h1-10,12H,11,13H2/b23-21-.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine?

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine has a molecular weight of 410.88 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23992842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).