4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide

C29H30BrFN2S — CID 90484814

IUPAC4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Fc1ccc(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C29H29FN2S.BrH/c30-26-15-17-27(18-16-26)31-29-32(20-19-22-7-3-1-4-8-22)28(21-33-29)25-13-11-24(12-14-25)23-9-5-2-6-10-23;/h1,3-4,7-8,11-18,21,23H,2,5-6,9-10,19-20H2;1H/b31-29-;
InChIKeyCWSMILZNQLRFET-QIXZSFSWSA-N
MW537.54 g/mol
LogP8.46
Rot. Bonds6

About 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide

4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484814) has the molecular formula C29H30BrFN2S and a molecular weight of 537.54 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484814
Molecular FormulaC29H30BrFN2S
Molecular Weight537.54 g/mol
Exact Mass536.13
IUPAC Name4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Fc1ccc(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C29H29FN2S.BrH/c30-26-15-17-27(18-16-26)31-29-32(20-19-22-7-3-1-4-8-22)28(21-33-29)25-13-11-24(12-14-25)23-9-5-2-6-10-23;/h1,3-4,7-8,11-18,21,23H,2,5-6,9-10,19-20H2;1H/b31-29-;
InChIKeyCWSMILZNQLRFET-QIXZSFSWSA-N
XLogP8.46
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide (CID 90484814) is 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide is Br.Fc1ccc(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2CCc2ccccc2)cc1.
What is the InChIKey of 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is CWSMILZNQLRFET-QIXZSFSWSA-N. The full InChI is InChI=1S/C29H29FN2S.BrH/c30-26-15-17-27(18-16-26)31-29-32(20-19-22-7-3-1-4-8-22)28(21-33-29)25-13-11-24(12-14-25)23-9-5-2-6-10-23;/h1,3-4,7-8,11-18,21,23H,2,5-6,9-10,19-20H2;1H/b31-29-;.
What are the key properties of 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 537.54 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).