N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C25H31N3O2S — CID 23820175

IUPACN-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCCCC(CC)Cn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1C
InChIInChI=1S/C25H31N3O2S/c1-5-7-8-20(6-2)16-27-24(21-10-12-22(13-11-21)28(29)30)17-31-25(27)26-23-14-9-18(3)15-19(23)4/h9-15,17,20H,5-8,16H2,1-4H3/b26-25-
InChIKeyVMMOJKCPTBFBQG-QPLCGJKRSA-N
MW437.61 g/mol
LogP7.19
Rot. Bonds9

About N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23820175) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23820175
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCCCC(CC)Cn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1C
InChIInChI=1S/C25H31N3O2S/c1-5-7-8-20(6-2)16-27-24(21-10-12-22(13-11-21)28(29)30)17-31-25(27)26-23-14-9-18(3)15-19(23)4/h9-15,17,20H,5-8,16H2,1-4H3/b26-25-
InChIKeyVMMOJKCPTBFBQG-QPLCGJKRSA-N
XLogP7.19
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 57.19
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'}

Analyze N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174447038
3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23768420
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23737785
3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23790260
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174433020
N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392938
(Z)-3-ethyl-N-(6-methyl-2-pyridinyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 15318681
2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
CID 22347704
2-[2-(2-methoxyphenyl)imino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]ethanol
CID 18581571
3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23932673

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23820175) is N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is CCCCC(CC)Cn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is VMMOJKCPTBFBQG-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-7-8-20(6-2)16-27-24(21-10-12-22(13-11-21)28(29)30)17-31-25(27)26-23-14-9-18(3)15-19(23)4/h9-15,17,20H,5-8,16H2,1-4H3/b26-25-.
What are the key properties of N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 437.61 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23820175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).