4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole

C20H18N2O2S — CID 6265947

IUPAC4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole
SMILESCC(C)c1ccc(/C=C/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C20H18N2O2S/c1-14(2)16-6-3-15(4-7-16)5-12-20-21-19(13-25-20)17-8-10-18(11-9-17)22(23)24/h3-14H,1-2H3/b12-5+
InChIKeyJDPNGQBQOVETGN-LFYBBSHMSA-N
MW350.44 g/mol
LogP6.01
Rot. Bonds5

About 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole

4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole (PubChem CID 6265947) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole
PubChem CID6265947
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole
SMILESCC(C)c1ccc(/C=C/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C20H18N2O2S/c1-14(2)16-6-3-15(4-7-16)5-12-20-21-19(13-25-20)17-8-10-18(11-9-17)22(23)24/h3-14H,1-2H3/b12-5+
InChIKeyJDPNGQBQOVETGN-LFYBBSHMSA-N
XLogP6.01
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole
CID 6028763
4-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-thiazole
CID 162721186
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
2-[4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]acetate
CID 7812148
4-(4-chlorophenyl)-2-[2-(4-methylsulfanylphenyl)ethenyl]-1,3-thiazole
CID 3681008
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
CID 71250683
2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole
CID 4570126
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine
CID 6182938
4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol
CID 135409428

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole?
The IUPAC name of 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole (CID 6265947) is 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole?
The canonical SMILES for 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole is CC(C)c1ccc(/C=C/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole?
The InChIKey is JDPNGQBQOVETGN-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-14(2)16-6-3-15(4-7-16)5-12-20-21-19(13-25-20)17-8-10-18(11-9-17)22(23)24/h3-14H,1-2H3/b12-5+.
What are the key properties of 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole?
4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole has a molecular weight of 350.44 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole is sourced from PubChem (CID 6265947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).