2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide

C20H20N4O3S — CID 22347704

IUPAC2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(/N=c2\scc(CC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)c(C)c1
InChIInChI=1S/C20H20N4O3S/c1-13-4-9-18(14(2)10-13)22-20-23(3)17(12-28-20)11-19(25)21-15-5-7-16(8-6-15)24(26)27/h4-10,12H,11H2,1-3H3,(H,21,25)/b22-20-
InChIKeyLJPQXOBYUWDXPK-XDOYNYLZSA-N
MW396.47 g/mol
LogP4.03
Rot. Bonds5

About 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide

2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 22347704) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
PubChem CID22347704
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(/N=c2\scc(CC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)c(C)c1
InChIInChI=1S/C20H20N4O3S/c1-13-4-9-18(14(2)10-13)22-20-23(3)17(12-28-20)11-19(25)21-15-5-7-16(8-6-15)24(26)27/h4-10,12H,11H2,1-3H3,(H,21,25)/b22-20-
InChIKeyLJPQXOBYUWDXPK-XDOYNYLZSA-N
XLogP4.03
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 22347741
2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
CID 22347693
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride
CID 25120306
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
N-(2-methyl-5-nitrophenyl)-2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetamide
CID 121038785
N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23820175
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9339457
2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide
CID 18586808
2-(2,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 7596977

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide (CID 22347704) is 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide is Cc1ccc(/N=c2\scc(CC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is LJPQXOBYUWDXPK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-4-9-18(14(2)10-13)22-20-23(3)17(12-28-20)11-19(25)21-15-5-7-16(8-6-15)24(26)27/h4-10,12H,11H2,1-3H3,(H,21,25)/b22-20-.
What are the key properties of 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide?
2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 22347704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).