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

C20H15Cl2N3S2 — CID 23904895

IUPACN-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESClc1ccc(/N=c2\scc(-c3cccs3)n2CCc2ccccn2)cc1Cl
InChIInChI=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-
InChIKeyJRAPQHRUJYEHIY-GFMRDNFCSA-N
MW432.40 g/mol
LogP6.45
Rot. Bonds5

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 NameN-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23904895
Molecular FormulaC20H15Cl2N3S2
Molecular Weight432.40 g/mol
Exact Mass431.01
IUPAC NameN-(3,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESClc1ccc(/N=c2\scc(-c3cccs3)n2CCc2ccccn2)cc1Cl
InChIInChI=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-
InChIKeyJRAPQHRUJYEHIY-GFMRDNFCSA-N
XLogP6.45
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).