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

C24H21N3O2S — CID 138392938

IUPACN-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESCc1cccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)c1
InChIInChI=1S/C24H21N3O2S/c1-18-6-5-9-21(16-18)25-24-26(15-14-19-7-3-2-4-8-19)23(17-30-24)20-10-12-22(13-11-20)27(28)29/h2-13,16-17H,14-15H2,1H3/b25-24-
InChIKeyDKPUREVSJMKJID-IZHYLOQSSA-N
MW415.52 g/mol
LogP5.91
Rot. Bonds6

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

N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine (PubChem CID 138392938) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
PubChem CID138392938
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESCc1cccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)c1
InChIInChI=1S/C24H21N3O2S/c1-18-6-5-9-21(16-18)25-24-26(15-14-19-7-3-2-4-8-19)23(17-30-24)20-10-12-22(13-11-20)27(28)29/h2-13,16-17H,14-15H2,1H3/b25-24-
InChIKeyDKPUREVSJMKJID-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-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914
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
4-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392948
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
3-ethyl-N-(3-methylphenyl)-4-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 18552881
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
CID 90484804
N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23850205
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392955
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 90484802
3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23740403

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine (CID 138392938) is N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine is Cc1cccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The InChIKey is DKPUREVSJMKJID-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-18-6-5-9-21(16-18)25-24-26(15-14-19-7-3-2-4-8-19)23(17-30-24)20-10-12-22(13-11-20)27(28)29/h2-13,16-17H,14-15H2,1H3/b25-24-.
What are the key properties of N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine?
N-(3-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-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 138392938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).