N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine

C24H29N3O2S — CID 23905427

IUPACN-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
SMILESCCCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(CC)cccc1CC
InChIInChI=1S/C24H29N3O2S/c1-5-10-17(4)26-22(20-13-9-14-21(15-20)27(28)29)16-30-24(26)25-23-18(6-2)11-8-12-19(23)7-3/h8-9,11-17H,5-7,10H2,1-4H3/b25-24-
InChIKeyPWMIAIDIABZVFJ-IZHYLOQSSA-N
MW423.58 g/mol
LogP6.84
Rot. Bonds8

About N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine

N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine (PubChem CID 23905427) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
PubChem CID23905427
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
SMILESCCCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(CC)cccc1CC
InChIInChI=1S/C24H29N3O2S/c1-5-10-17(4)26-22(20-13-9-14-21(15-20)27(28)29)16-30-24(26)25-23-18(6-2)11-8-12-19(23)7-3/h8-9,11-17H,5-7,10H2,1-4H3/b25-24-
InChIKeyPWMIAIDIABZVFJ-IZHYLOQSSA-N
XLogP6.84
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 ≤ 56.84
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

4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23905664
N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23967551
N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23793482
N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23881931
3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23737785
N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23880177
4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23821694
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
3-(2,3-dihydroinden-1-ylideneamino)-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
CID 23877338
3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23850785
2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide
CID 3346252
3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23961064

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?
The IUPAC name of N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine (CID 23905427) is N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine is CCCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(CC)cccc1CC.
What is the InChIKey of N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?
The InChIKey is PWMIAIDIABZVFJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-5-10-17(4)26-22(20-13-9-14-21(15-20)27(28)29)16-30-24(26)25-23-18(6-2)11-8-12-19(23)7-3/h8-9,11-17H,5-7,10H2,1-4H3/b25-24-.
What are the key properties of N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?
N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine has a molecular weight of 423.58 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23905427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).