5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one

C10H8N2O4S — CID 46838653

IUPAC5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC1OC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C10H8N2O4S/c1-6-9(13)11(10(17)16-6)7-3-2-4-8(5-7)12(14)15/h2-6H,1H3
InChIKeyLPQGOAZUDIVRPH-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.63
Rot. Bonds2

About 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one

5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 46838653) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID46838653
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC1OC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C10H8N2O4S/c1-6-9(13)11(10(17)16-6)7-3-2-4-8(5-7)12(14)15/h2-6H,1H3
InChIKeyLPQGOAZUDIVRPH-UHFFFAOYSA-N
XLogP1.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.63
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62637979
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione
CID 80541001
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220
1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62817098

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 46838653) is 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one is CC1OC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is LPQGOAZUDIVRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-6-9(13)11(10(17)16-6)7-3-2-4-8(5-7)12(14)15/h2-6H,1H3.
What are the key properties of 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 252.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 46838653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).