1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone

C11H9N3O3S2 — CID 104529956

IUPAC1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3S2/c1-6(15)9-4-3-8(5-10(9)14(16)17)19-11-13-12-7(2)18-11/h3-5H,1-2H3
InChIKeyYCMATWAYBBNFSY-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.11
Rot. Bonds4

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

1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone (PubChem CID 104529956) has the molecular formula C11H9N3O3S2 and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
PubChem CID104529956
Molecular FormulaC11H9N3O3S2
Molecular Weight295.35 g/mol
Exact Mass295.01
IUPAC Name1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3S2/c1-6(15)9-4-3-8(5-10(9)14(16)17)19-11-13-12-7(2)18-11/h3-5H,1-2H3
InChIKeyYCMATWAYBBNFSY-UHFFFAOYSA-N
XLogP3.11
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.11
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

5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde
CID 114057943
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid
CID 104500013
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529985
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
CID 15091336
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone (CID 104529956) is 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2nnc(C)s2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
The InChIKey is YCMATWAYBBNFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S2/c1-6(15)9-4-3-8(5-10(9)14(16)17)19-11-13-12-7(2)18-11/h3-5H,1-2H3.
What are the key properties of 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone?
1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone has a molecular weight of 295.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).