4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole

C17H14N2O2S — CID 19096613

IUPAC4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C17H14N2O2S/c1-11-3-6-13(7-4-11)17-18-15(10-22-17)14-8-5-12(2)16(9-14)19(20)21/h3-10H,1-2H3
InChIKeyRXCURQYLGAUIAL-UHFFFAOYSA-N
MW310.38 g/mol
LogP5.00
Rot. Bonds3

About 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole

4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole (PubChem CID 19096613) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
PubChem CID19096613
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C17H14N2O2S/c1-11-3-6-13(7-4-11)17-18-15(10-22-17)14-8-5-12(2)16(9-14)19(20)21/h3-10H,1-2H3
InChIKeyRXCURQYLGAUIAL-UHFFFAOYSA-N
XLogP5.00
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.38
LogP ≤ 55.00
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

N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole
CID 44623875
2-methyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 82164375
4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole
CID 176643570
3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62667234
N-benzyl-2-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 9233028
4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 62541762
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 55870173
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole (CID 19096613) is 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole?
The InChIKey is RXCURQYLGAUIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11-3-6-13(7-4-11)17-18-15(10-22-17)14-8-5-12(2)16(9-14)19(20)21/h3-10H,1-2H3.
What are the key properties of 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole?
4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole has a molecular weight of 310.38 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19096613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).