4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole

C12H12N2O2S — CID 882371

IUPAC4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C12H12N2O2S/c1-8(2)12-13-11(7-17-12)9-3-5-10(6-4-9)14(15)16/h3-8H,1-2H3
InChIKeyOTBJIEUPODKWMZ-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.84
Rot. Bonds3

About 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole

4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole (PubChem CID 882371) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole
PubChem CID882371
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C12H12N2O2S/c1-8(2)12-13-11(7-17-12)9-3-5-10(6-4-9)14(15)16/h3-8H,1-2H3
InChIKeyOTBJIEUPODKWMZ-UHFFFAOYSA-N
XLogP3.84
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.84
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-Amino-4-(p-nitrophenyl)thiazole
CID 16420
2-Methyl-4-phenyl-1,3-thiazole
CID 584377
3-(2-Methyl-thiazol-4-yl)-phenylamine
CID 736535
2-(4-Nitrophenyl)Benzo[D]Thiazole
CID 827500
4-(4-Nitrophenyl)-2-(2-(propan-2-ylidene)hydrazinyl)thiazole
CID 4042353
2-Thiazolamine, N-methyl-4-(4-nitrophenyl)-
CID 560762
2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 737179
2-Methyl-4-(4-aminophenyl)thiazole
CID 152684
2-Amino-4-(3-nitrophenyl)thiazole
CID 613504
3-(2-(2-Methylthiazol-4-yl)ethynyl)-5-nitrofluorobenzene
CID 53249064
1-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]azepane
CID 800616
Thiazole, 4-(4-nitrophenyl)-2-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)-
CID 3112830

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole (CID 882371) is 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole is CC(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole?
The InChIKey is OTBJIEUPODKWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(2)12-13-11(7-17-12)9-3-5-10(6-4-9)14(15)16/h3-8H,1-2H3.
What are the key properties of 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole?
4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole has a molecular weight of 248.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 882371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).