5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one

C13H11NO4S — CID 889118

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)OC1=S
InChIInChI=1S/C13H11NO4S/c1-2-14-12(15)11(18-13(14)19)6-8-3-4-9-10(5-8)17-7-16-9/h3-6H,2,7H2,1H3
InChIKeyHVQJVJJHVJDZAK-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.92
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 889118) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID889118
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)OC1=S
InChIInChI=1S/C13H11NO4S/c1-2-14-12(15)11(18-13(14)19)6-8-3-4-9-10(5-8)17-7-16-9/h3-6H,2,7H2,1H3
InChIKeyHVQJVJJHVJDZAK-UHFFFAOYSA-N
XLogP1.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-(dimethylamino)-3-methylphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 58711482
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
(5E)-3-ethyl-5-[(9-oxofluoren-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 2187239
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-ethyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazolidin-4-one
CID 72562648
5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 3368648
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
CID 71353553

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one (CID 889118) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one is CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)OC1=S.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is HVQJVJJHVJDZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-2-14-12(15)11(18-13(14)19)6-8-3-4-9-10(5-8)17-7-16-9/h3-6H,2,7H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 277.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 889118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).