ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate

C18H22N2OS — CID 19738252

IUPACethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate
SMILESCCO/C=N/c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C18H22N2OS/c1-2-21-13-19-18-20-17(12-22-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-14H,2-7H2,1H3/b19-13+
InChIKeyMNIFVTHDMWNPEQ-CPNJWEJPSA-N
MW314.45 g/mol
LogP5.55
Rot. Bonds5

About ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate

ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate (PubChem CID 19738252) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate
PubChem CID19738252
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Nameethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate
SMILESCCO/C=N/c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C18H22N2OS/c1-2-21-13-19-18-20-17(12-22-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-14H,2-7H2,1H3/b19-13+
InChIKeyMNIFVTHDMWNPEQ-CPNJWEJPSA-N
XLogP5.55
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate (CID 19738252) is ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate is CCO/C=N/c1nc(-c2ccc(C3CCCCC3)cc2)cs1.
What is the InChIKey of ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate?
The InChIKey is MNIFVTHDMWNPEQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-21-13-19-18-20-17(12-22-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-14H,2-7H2,1H3/b19-13+.
What are the key properties of ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate?
ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate has a molecular weight of 314.45 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]methanimidate is sourced from PubChem (CID 19738252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).