1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone

C11H8N2O3S2 — CID 10265669

IUPAC1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])c(Sc2nccs2)c1
InChIInChI=1S/C11H8N2O3S2/c1-7(14)8-2-3-9(13(15)16)10(6-8)18-11-12-4-5-17-11/h2-6H,1H3
InChIKeyWEEXIJUFAFEDMG-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.41
Rot. Bonds4

About 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone

1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone (PubChem CID 10265669) has the molecular formula C11H8N2O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
PubChem CID10265669
Molecular FormulaC11H8N2O3S2
Molecular Weight280.33 g/mol
Exact Mass280.00
IUPAC Name1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])c(Sc2nccs2)c1
InChIInChI=1S/C11H8N2O3S2/c1-7(14)8-2-3-9(13(15)16)10(6-8)18-11-12-4-5-17-11/h2-6H,1H3
InChIKeyWEEXIJUFAFEDMG-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

(4-Nitrophenyl)-thiazol-2-yl-methanone
CID 10263418
(2-Nitrophenyl)(thiazol-2-yl)methanone
CID 10988180
2-bromo-N-(4-nitrophenacyl)thiazolium bromide
CID 129876802
(4-Methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone
CID 154709511
2-[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2223268
1-[4-Amino-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 10243848
N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide
CID 10336633
5-Amino-6-(2-thiazolylthio)-1-indanone
CID 10563452
S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11210494
N-[4-(2-sulfanylacetyl)phenyl]-1,3-thiazole-2-sulfonamide
CID 11358940
N-[4-acetyl-2-(1,3-thiazol-2-ylsulfonyl)phenyl]methanesulfonamide
CID 19817702
2-[[5-Acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole
CID 57249376

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone (CID 10265669) is 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone is CC(=O)c1ccc([N+](=O)[O-])c(Sc2nccs2)c1.
What is the InChIKey of 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone?
The InChIKey is WEEXIJUFAFEDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S2/c1-7(14)8-2-3-9(13(15)16)10(6-8)18-11-12-4-5-17-11/h2-6H,1H3.
What are the key properties of 1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone?
1-[4-nitro-3-(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-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 10265669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).