4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine

C22H22ClN3S — CID 23820892

IUPAC4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESClc1cccc(-c2cs/c(=N\c3cccnc3)n2CCC2=CCCCC2)c1
InChIInChI=1S/C22H22ClN3S/c23-19-9-4-8-18(14-19)21-16-27-22(25-20-10-5-12-24-15-20)26(21)13-11-17-6-2-1-3-7-17/h4-6,8-10,12,14-16H,1-3,7,11,13H2/b25-22-
InChIKeyXOSLHYJXECCGNB-LVWGJNHUSA-N
MW395.96 g/mol
LogP6.39
Rot. Bonds5

About 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine

4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23820892) has the molecular formula C22H22ClN3S and a molecular weight of 395.96 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23820892
Molecular FormulaC22H22ClN3S
Molecular Weight395.96 g/mol
Exact Mass395.12
IUPAC Name4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESClc1cccc(-c2cs/c(=N\c3cccnc3)n2CCC2=CCCCC2)c1
InChIInChI=1S/C22H22ClN3S/c23-19-9-4-8-18(14-19)21-16-27-22(25-20-10-5-12-24-15-20)26(21)13-11-17-6-2-1-3-7-17/h4-6,8-10,12,14-16H,1-3,7,11,13H2/b25-22-
InChIKeyXOSLHYJXECCGNB-LVWGJNHUSA-N
XLogP6.39
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.96
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23820892) is 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is Clc1cccc(-c2cs/c(=N\c3cccnc3)n2CCC2=CCCCC2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is XOSLHYJXECCGNB-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22ClN3S/c23-19-9-4-8-18(14-19)21-16-27-22(25-20-10-5-12-24-15-20)26(21)13-11-17-6-2-1-3-7-17/h4-6,8-10,12,14-16H,1-3,7,11,13H2/b25-22-.
What are the key properties of 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 395.96 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23820892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).