2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

C24H26FN3O2S — CID 4039525

IUPAC2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)=Nn2c(-c3ccc(F)cc3)cs/c2=N\C2CCCCC2)c(O)c1
InChIInChI=1S/C24H26FN3O2S/c1-16(21-13-12-20(30-2)14-23(21)29)27-28-22(17-8-10-18(25)11-9-17)15-31-24(28)26-19-6-4-3-5-7-19/h8-15,19,29H,3-7H2,1-2H3/b26-24-,27-16?
InChIKeyZLKUZECIAXJDNY-KZZIXVDKSA-N
MW439.56 g/mol
LogP5.58
Rot. Bonds5

About 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (PubChem CID 4039525) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
PubChem CID4039525
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)=Nn2c(-c3ccc(F)cc3)cs/c2=N\C2CCCCC2)c(O)c1
InChIInChI=1S/C24H26FN3O2S/c1-16(21-13-12-20(30-2)14-23(21)29)27-28-22(17-8-10-18(25)11-9-17)15-31-24(28)26-19-6-4-3-5-7-19/h8-15,19,29H,3-7H2,1-2H3/b26-24-,27-16?
InChIKeyZLKUZECIAXJDNY-KZZIXVDKSA-N
XLogP5.58
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The IUPAC name of 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (CID 4039525) is 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.
What is the SMILES notation for 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The canonical SMILES for 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is COc1ccc(C(C)=Nn2c(-c3ccc(F)cc3)cs/c2=N\C2CCCCC2)c(O)c1.
What is the InChIKey of 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The InChIKey is ZLKUZECIAXJDNY-KZZIXVDKSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-16(21-13-12-20(30-2)14-23(21)29)27-28-22(17-8-10-18(25)11-9-17)15-31-24(28)26-19-6-4-3-5-7-19/h8-15,19,29H,3-7H2,1-2H3/b26-24-,27-16?.
What are the key properties of 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol has a molecular weight of 439.56 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is sourced from PubChem (CID 4039525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).