4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide

C24H21BrN2S — CID 45125396

IUPAC4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2S.BrH/c1-2-17-26-23(21-11-7-4-8-12-21)18-27-24(26)25-22-15-13-20(14-16-22)19-9-5-3-6-10-19;/h2-16,18H,1,17H2;1H/b25-24-;
InChIKeyIFTBHBWISJNIPB-BJFQDICYSA-N
MW449.42 g/mol
LogP6.88
Rot. Bonds5

About 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide

4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 45125396) has the molecular formula C24H21BrN2S and a molecular weight of 449.42 g/mol. Its IUPAC name is 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID45125396
Molecular FormulaC24H21BrN2S
Molecular Weight449.42 g/mol
Exact Mass448.06
IUPAC Name4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2S.BrH/c1-2-17-26-23(21-11-7-4-8-12-21)18-27-24(26)25-22-15-13-20(14-16-22)19-9-5-3-6-10-19;/h2-16,18H,1,17H2;1H/b25-24-;
InChIKeyIFTBHBWISJNIPB-BJFQDICYSA-N
XLogP6.88
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 9498727
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 69206071
4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 5167345
N-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 139219010
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21176725
4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21179317
N-(4-methylphenyl)-3-[(4-methylphenyl)methyl]-4-phenyl-1,3-thiazol-2-imine
CID 18813249
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 5120641
(NE)-N-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 6041804
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide (CID 45125396) is 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide is Br.C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is IFTBHBWISJNIPB-BJFQDICYSA-N. The full InChI is InChI=1S/C24H20N2S.BrH/c1-2-17-26-23(21-11-7-4-8-12-21)18-27-24(26)25-22-15-13-20(14-16-22)19-9-5-3-6-10-19;/h2-16,18H,1,17H2;1H/b25-24-;.
What are the key properties of 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 449.42 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 45125396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).