N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine

C17H20ClN3S — CID 167041230

IUPACN-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine
SMILESC=N/C(=C\n1ccnc1C)c1cccc(SC(C)(C)C)c1Cl
InChIInChI=1S/C17H20ClN3S/c1-12-20-9-10-21(12)11-14(19-5)13-7-6-8-15(16(13)18)22-17(2,3)4/h6-11H,5H2,1-4H3/b14-11-
InChIKeyLUMXLBOVVOKGIN-KAMYIIQDSA-N
MW333.89 g/mol
LogP5.39
Rot. Bonds4

About N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine

N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine (PubChem CID 167041230) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine
PubChem CID167041230
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC NameN-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine
SMILESC=N/C(=C\n1ccnc1C)c1cccc(SC(C)(C)C)c1Cl
InChIInChI=1S/C17H20ClN3S/c1-12-20-9-10-21(12)11-14(19-5)13-7-6-8-15(16(13)18)22-17(2,3)4/h6-11H,5H2,1-4H3/b14-11-
InChIKeyLUMXLBOVVOKGIN-KAMYIIQDSA-N
XLogP5.39
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.89
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine?
The IUPAC name of N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine (CID 167041230) is N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine?
The canonical SMILES for N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine is C=N/C(=C\n1ccnc1C)c1cccc(SC(C)(C)C)c1Cl.
What is the InChIKey of N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine?
The InChIKey is LUMXLBOVVOKGIN-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-12-20-9-10-21(12)11-14(19-5)13-7-6-8-15(16(13)18)22-17(2,3)4/h6-11H,5H2,1-4H3/b14-11-.
What are the key properties of N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine?
N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine has a molecular weight of 333.89 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-tert-butylsulfanyl-2-chlorophenyl)-2-(2-methylimidazol-1-yl)ethenyl]methanimine is sourced from PubChem (CID 167041230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).