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

C16H12N2O2S — CID 9421686

IUPAC2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
SMILESCc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C16H12N2O2S/c1-11-4-2-6-13(8-11)16-17-15(10-21-16)12-5-3-7-14(9-12)18(19)20/h2-10H,1H3
InChIKeyJTIAAQHWKLGHNG-UHFFFAOYSA-N
MW296.35 g/mol
LogP4.69
Rot. Bonds3

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

2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole (PubChem CID 9421686) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
PubChem CID9421686
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
SMILESCc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C16H12N2O2S/c1-11-4-2-6-13(8-11)16-17-15(10-21-16)12-5-3-7-14(9-12)18(19)20/h2-10H,1H3
InChIKeyJTIAAQHWKLGHNG-UHFFFAOYSA-N
XLogP4.69
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.69
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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
N-[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 60528746
4-(3-bromophenyl)-2-(3-methylphenyl)-1,3-thiazole
CID 78913074
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
N-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 24505642
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063
4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 60650164
2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 135822805
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole (CID 9421686) is 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole is Cc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is JTIAAQHWKLGHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-11-4-2-6-13(8-11)16-17-15(10-21-16)12-5-3-7-14(9-12)18(19)20/h2-10H,1H3.
What are the key properties of 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole?
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 296.35 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 9421686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).