1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone

C11H8N2O3S — CID 62652991

IUPAC1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H8N2O3S/c1-7(14)10-6-12-11(17-10)8-4-2-3-5-9(8)13(15)16/h2-6H,1H3
InChIKeySNDZUZCRRWMHLA-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.92
Rot. Bonds3

About 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone

1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 62652991) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
PubChem CID62652991
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H8N2O3S/c1-7(14)10-6-12-11(17-10)8-4-2-3-5-9(8)13(15)16/h2-6H,1H3
InChIKeySNDZUZCRRWMHLA-UHFFFAOYSA-N
XLogP2.92
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[2-(2-chlorophenyl)-1,3-thiazol-5-yl]ethanone
CID 1477653
1-[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
CID 62653727
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62653753
5-(2-nitrophenyl)-1,2,4-thiadiazole
CID 21271844
2-ethyl-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 66942360
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
1-[2-(3-phenoxyphenyl)-1,3-thiazol-5-yl]ethanone
CID 62652088
N-[4-(2-nitrophenyl)-2-pyridinyl]acetamide
CID 167981545
1-[2-(2-fluoro-5-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 107931854
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
1-[2-(2-nitrophenyl)-1,3-thiazol-4-yl]ethanol
CID 64544321

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone (CID 62652991) is 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1cnc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is SNDZUZCRRWMHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c1-7(14)10-6-12-11(17-10)8-4-2-3-5-9(8)13(15)16/h2-6H,1H3.
What are the key properties of 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone?
1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 248.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 62652991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).