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

C20H21N3O2S — CID 23737785

IUPAC3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCC(C)n1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C20H21N3O2S/c1-4-15(3)22-19(16-7-11-18(12-8-16)23(24)25)13-26-20(22)21-17-9-5-14(2)6-10-17/h5-13,15H,4H2,1-3H3/b21-20-
InChIKeyPZJXIQBVFBFWPT-MRCUWXFGSA-N
MW367.47 g/mol
LogP5.64
Rot. Bonds5

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

3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23737785) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23737785
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCCC(C)n1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C20H21N3O2S/c1-4-15(3)22-19(16-7-11-18(12-8-16)23(24)25)13-26-20(22)21-17-9-5-14(2)6-10-17/h5-13,15H,4H2,1-3H3/b21-20-
InChIKeyPZJXIQBVFBFWPT-MRCUWXFGSA-N
XLogP5.64
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.64
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-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23793482
N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23880177
N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23881931
N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23967551
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
N-(2,4-dimethylphenyl)-3-(2-ethylhexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23820175
N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392938
3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23733070
3-ethyl-N,4-bis(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813132
N-(2,6-diethylphenyl)-4-(3-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23905427
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23737785) is 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is CCC(C)n1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1.
What is the InChIKey of 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is PZJXIQBVFBFWPT-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-15(3)22-19(16-7-11-18(12-8-16)23(24)25)13-26-20(22)21-17-9-5-14(2)6-10-17/h5-13,15H,4H2,1-3H3/b21-20-.
What are the key properties of 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 367.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23737785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).