1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone

C10H8N2O4S2 — CID 103525445

IUPAC1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2nc(C)co2)s1
InChIInChI=1S/C10H8N2O4S2/c1-5-4-16-10(11-5)18-9-7(12(14)15)3-8(17-9)6(2)13/h3-4H,1-2H3
InChIKeyHLBZITUWSYZWAV-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.31
Rot. Bonds4

About 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone

1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone (PubChem CID 103525445) has the molecular formula C10H8N2O4S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
PubChem CID103525445
Molecular FormulaC10H8N2O4S2
Molecular Weight284.32 g/mol
Exact Mass283.99
IUPAC Name1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2nc(C)co2)s1
InChIInChI=1S/C10H8N2O4S2/c1-5-4-16-10(11-5)18-9-7(12(14)15)3-8(17-9)6(2)13/h3-4H,1-2H3
InChIKeyHLBZITUWSYZWAV-UHFFFAOYSA-N
XLogP3.31
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 106923047
1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623231
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 113431735
3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786108
1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 112623238
methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-4-methyl-1,3-oxazole
CID 106923485
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923038
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone (CID 103525445) is 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2nc(C)co2)s1.
What is the InChIKey of 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is HLBZITUWSYZWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S2/c1-5-4-16-10(11-5)18-9-7(12(14)15)3-8(17-9)6(2)13/h3-4H,1-2H3.
What are the key properties of 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 284.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 103525445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).