1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone

C11H8N2O3S2 — CID 104613924

IUPAC1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(Sc2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O3S2/c1-7(14)9-6-8(2-3-10(9)13(15)16)18-11-12-4-5-17-11/h2-6H,1H3
InChIKeyAEYRBRVKTVFZKS-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.41
Rot. Bonds4

About 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone

1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone (PubChem CID 104613924) has the molecular formula C11H8N2O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
PubChem CID104613924
Molecular FormulaC11H8N2O3S2
Molecular Weight280.33 g/mol
Exact Mass280.00
IUPAC Name1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(Sc2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O3S2/c1-7(14)9-6-8(2-3-10(9)13(15)16)18-11-12-4-5-17-11/h2-6H,1H3
InChIKeyAEYRBRVKTVFZKS-UHFFFAOYSA-N
XLogP3.41
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 10265669
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
2-(4-nitrophenyl)sulfanyl-1,3-thiazole
CID 54190351
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 106923047
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613917
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613928
1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529956
3-(3-acetyl-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104613941
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone (CID 104613924) is 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone is CC(=O)c1cc(Sc2nccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone?
The InChIKey is AEYRBRVKTVFZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S2/c1-7(14)9-6-8(2-3-10(9)13(15)16)18-11-12-4-5-17-11/h2-6H,1H3.
What are the key properties of 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone?
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone has a molecular weight of 280.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 104613924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).