N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C24H29N3O2S — CID 23793482

IUPACN-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2C(C)CCC(C)C)cc1
InChIInChI=1S/C24H29N3O2S/c1-5-19-8-12-21(13-9-19)25-24-26(18(4)7-6-17(2)3)23(16-30-24)20-10-14-22(15-11-20)27(28)29/h8-18H,5-7H2,1-4H3/b25-24-
InChIKeyFSPCARSSDDFLQD-IZHYLOQSSA-N
MW423.58 g/mol
LogP6.92
Rot. Bonds8

About N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23793482) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23793482
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2C(C)CCC(C)C)cc1
InChIInChI=1S/C24H29N3O2S/c1-5-19-8-12-21(13-9-19)25-24-26(18(4)7-6-17(2)3)23(16-30-24)20-10-14-22(15-11-20)27(28)29/h8-18H,5-7H2,1-4H3/b25-24-
InChIKeyFSPCARSSDDFLQD-IZHYLOQSSA-N
XLogP6.92
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.92
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-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23880177
3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23737785
N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23881931
3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23733070
N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23905427
3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23769735
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914
5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 7973899
azane;1-ethyl-4-nitrobenzene
CID 19043225
4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23821694
N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392938

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23793482) is N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is CCc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2C(C)CCC(C)C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is FSPCARSSDDFLQD-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-5-19-8-12-21(13-9-19)25-24-26(18(4)7-6-17(2)3)23(16-30-24)20-10-14-22(15-11-20)27(28)29/h8-18H,5-7H2,1-4H3/b25-24-.
What are the key properties of N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 423.58 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23793482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).