3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C21H14ClN3O2S2 — CID 23987069

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

3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23987069) has the molecular formula C21H14ClN3O2S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23987069
• Molecular Formula: C21H14ClN3O2S2
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.02
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
• SMILES: Clc1ccccc1/N=c1\scc(-c2cccs2)n1N=Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H14ClN3O2S2/c22-15-4-1-2-5-16(15)24-21-25(17(12-29-21)20-6-3-9-28-20)23-11-14-7-8-18-19(10-14)27-13-26-18/h1-12H,13H2/b23-11?,24-21-
• InChIKey: ITSDCXFUIGWZCT-KNAIGVLWSA-N
• XLogP: 5.77
• TPSA: 48.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	5.77
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-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23987069) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is Clc1ccccc1/N=c1\scc(-c2cccs2)n1N=Cc1ccc2c(c1)OCO2.

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

The InChIKey is ITSDCXFUIGWZCT-KNAIGVLWSA-N. The full InChI is InChI=1S/C21H14ClN3O2S2/c22-15-4-1-2-5-16(15)24-21-25(17(12-29-21)20-6-3-9-28-20)23-11-14-7-8-18-19(10-14)27-13-26-18/h1-12H,13H2/b23-11?,24-21-.

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

3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 439.95 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23987069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).