N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C20H15Cl2N3S2 — CID 23904895

About N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23904895) has the molecular formula C20H15Cl2N3S2 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23904895
• Molecular Formula: C20H15Cl2N3S2
• Molecular Weight: 432.40 g/mol
• Exact Mass: 431.01
• IUPAC Name: N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
• SMILES: Clc1ccc(/N=c2\scc(-c3cccs3)n2CCc2ccccn2)cc1Cl
• InChI: InChI=1S/C20H15Cl2N3S2/c21-16-7-6-15(12-17(16)22)24-20-25(10-8-14-4-1-2-9-23-14)18(13-27-20)19-5-3-11-26-19/h1-7,9,11-13H,8,10H2/b24-20-
• InChIKey: JRAPQHRUJYEHIY-GFMRDNFCSA-N
• XLogP: 6.45
• TPSA: 30.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.40
LogP ≤ 5	6.45
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-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?

The IUPAC name of N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23904895) is N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is Clc1ccc(/N=c2\scc(-c3cccs3)n2CCc2ccccn2)cc1Cl.

What is the InChIKey of N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?

The InChIKey is JRAPQHRUJYEHIY-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H15Cl2N3S2/c21-16-7-6-15(12-17(16)22)24-20-25(10-8-14-4-1-2-9-23-14)18(13-27-20)19-5-3-11-26-19/h1-7,9,11-13H,8,10H2/b24-20-.

What are the key properties of N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?

N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 432.40 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23904895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).