3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

C24H27BrN2OS — CID 17365720

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCC2=CCCCC2)cc1
InChIInChI=1S/C24H26N2OS.BrH/c1-27-22-14-12-20(13-15-22)23-18-28-24(25-21-10-6-3-7-11-21)26(23)17-16-19-8-4-2-5-9-19;/h3,6-8,10-15,18H,2,4-5,9,16-17H2,1H3;1H/b25-24-;
InChIKeyCEGLIBPCPDIFNI-BJFQDICYSA-N
MW471.46 g/mol
LogP6.93
Rot. Bonds6

About 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 17365720) has the molecular formula C24H27BrN2OS and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID17365720
Molecular FormulaC24H27BrN2OS
Molecular Weight471.46 g/mol
Exact Mass470.10
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCC2=CCCCC2)cc1
InChIInChI=1S/C24H26N2OS.BrH/c1-27-22-14-12-20(13-15-22)23-18-28-24(25-21-10-6-3-7-11-21)26(23)17-16-19-8-4-2-5-9-19;/h3,6-8,10-15,18H,2,4-5,9,16-17H2,1H3;1H/b25-24-;
InChIKeyCEGLIBPCPDIFNI-BJFQDICYSA-N
XLogP6.93
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl]-N-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 624784
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
N-(4-methoxyphenyl)-3-pentyl-4-phenyl-1,3-thiazol-2-imine
CID 18812697
3-benzyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 163332770
4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23820892
4-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 45135321
4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine
CID 3970172
3-[2-(cyclohexen-1-yl)ethyl]-4-methyl-N-(2-methylphenyl)-1,3-thiazol-2-imine
CID 23908683
3-(2-phenoxyethyl)-N,4-diphenyl-1,3-thiazol-2-imine
CID 44761853
4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 2557724
tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
CID 22351001
2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide
CID 21178881

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (CID 17365720) is 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is Br.COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCC2=CCCCC2)cc1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is CEGLIBPCPDIFNI-BJFQDICYSA-N. The full InChI is InChI=1S/C24H26N2OS.BrH/c1-27-22-14-12-20(13-15-22)23-18-28-24(25-21-10-6-3-7-11-21)26(23)17-16-19-8-4-2-5-9-19;/h3,6-8,10-15,18H,2,4-5,9,16-17H2,1H3;1H/b25-24-;.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 471.46 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 17365720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).