4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine

C21H22N2S — CID 5167345

IUPAC4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccccc2)cs/c1=N\c1c(C)cc(C)cc1C
InChIInChI=1S/C21H22N2S/c1-5-11-23-19(18-9-7-6-8-10-18)14-24-21(23)22-20-16(3)12-15(2)13-17(20)4/h5-10,12-14H,1,11H2,2-4H3/b22-21-
InChIKeyJNGGGINWYDRMIW-DQRAZIAOSA-N
MW334.49 g/mol
LogP5.56
Rot. Bonds4

About 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine

4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine (PubChem CID 5167345) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
PubChem CID5167345
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccccc2)cs/c1=N\c1c(C)cc(C)cc1C
InChIInChI=1S/C21H22N2S/c1-5-11-23-19(18-9-7-6-8-10-18)14-24-21(23)22-20-16(3)12-15(2)13-17(20)4/h5-10,12-14H,1,11H2,2-4H3/b22-21-
InChIKeyJNGGGINWYDRMIW-DQRAZIAOSA-N
XLogP5.56
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.56
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-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125396
N-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 139219010
3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 5173605
(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 69206071
4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21176725
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23734181
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 3321051
4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide
CID 21203732
(NE)-N-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 6041804

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine (CID 5167345) is 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine is C=CCn1c(-c2ccccc2)cs/c1=N\c1c(C)cc(C)cc1C.
What is the InChIKey of 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine?
The InChIKey is JNGGGINWYDRMIW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2S/c1-5-11-23-19(18-9-7-6-8-10-18)14-24-21(23)22-20-16(3)12-15(2)13-17(20)4/h5-10,12-14H,1,11H2,2-4H3/b22-21-.
What are the key properties of 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine?
4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine has a molecular weight of 334.49 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 5167345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).