4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol

C18H23N3OS — CID 137289064

IUPAC4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol
SMILESCc1cc(/C=N/n2c(C)cs/c2=N\C2CCCCC2)ccc1O
InChIInChI=1S/C18H23N3OS/c1-13-10-15(8-9-17(13)22)11-19-21-14(2)12-23-18(21)20-16-6-4-3-5-7-16/h8-12,16,22H,3-7H2,1-2H3/b19-11+,20-18-
InChIKeyZMYLUCQHNADGIA-IVUIJMHVSA-N
MW329.47 g/mol
LogP3.99
Rot. Bonds3

About 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol

4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol (PubChem CID 137289064) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol
PubChem CID137289064
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol
SMILESCc1cc(/C=N/n2c(C)cs/c2=N\C2CCCCC2)ccc1O
InChIInChI=1S/C18H23N3OS/c1-13-10-15(8-9-17(13)22)11-19-21-14(2)12-23-18(21)20-16-6-4-3-5-7-16/h8-12,16,22H,3-7H2,1-2H3/b19-11+,20-18-
InChIKeyZMYLUCQHNADGIA-IVUIJMHVSA-N
XLogP3.99
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol?
The IUPAC name of 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol (CID 137289064) is 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol.
What is the SMILES notation for 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol?
The canonical SMILES for 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol is Cc1cc(/C=N/n2c(C)cs/c2=N\C2CCCCC2)ccc1O.
What is the InChIKey of 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol?
The InChIKey is ZMYLUCQHNADGIA-IVUIJMHVSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13-10-15(8-9-17(13)22)11-19-21-14(2)12-23-18(21)20-16-6-4-3-5-7-16/h8-12,16,22H,3-7H2,1-2H3/b19-11+,20-18-.
What are the key properties of 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol?
4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol has a molecular weight of 329.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-methylphenol is sourced from PubChem (CID 137289064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).