N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine

C24H21N3O2S — CID 138392914

IUPACN-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S/c1-18-7-11-21(12-8-18)25-24-26(16-15-19-5-3-2-4-6-19)23(17-30-24)20-9-13-22(14-10-20)27(28)29/h2-14,17H,15-16H2,1H3/b25-24-
InChIKeyHQQSIHFVRPEWRZ-IZHYLOQSSA-N
MW415.52 g/mol
LogP5.91
Rot. Bonds6

About N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine

N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine (PubChem CID 138392914) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
PubChem CID138392914
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S/c1-18-7-11-21(12-8-18)25-24-26(16-15-19-5-3-2-4-6-19)23(17-30-24)20-9-13-22(14-10-20)27(28)29/h2-14,17H,15-16H2,1H3/b25-24-
InChIKeyHQQSIHFVRPEWRZ-IZHYLOQSSA-N
XLogP5.91
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392938
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 71902601
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392955
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 3980869
N,N-dimethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5229362
N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23850205
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
CID 90484804
N-(4-methylphenyl)-3-[(4-methylphenyl)methyl]-4-phenyl-1,3-thiazol-2-imine
CID 18813249
3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23737785
N-(2-methylphenyl)-4-phenyl-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392959
3-hexyl-N-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 18813168

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine (CID 138392914) is N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The InChIKey is HQQSIHFVRPEWRZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-18-7-11-21(12-8-18)25-24-26(16-15-19-5-3-2-4-6-19)23(17-30-24)20-9-13-22(14-10-20)27(28)29/h2-14,17H,15-16H2,1H3/b25-24-.
What are the key properties of N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine has a molecular weight of 415.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 138392914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).