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

C7H5NO4S — CID 57021513

IUPAC5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESO=C1NC(=S)OC1=CC1=COCO1
InChIInChI=1S/C7H5NO4S/c9-6-5(12-7(13)8-6)1-4-2-10-3-11-4/h1-2H,3H2,(H,8,9,13)
InChIKeyOMLTWXIQNUZJTM-UHFFFAOYSA-N
MW199.19 g/mol
LogP0.15
Rot. Bonds1

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

5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 57021513) has the molecular formula C7H5NO4S and a molecular weight of 199.19 g/mol. Its IUPAC name is 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID57021513
Molecular FormulaC7H5NO4S
Molecular Weight199.19 g/mol
Exact Mass198.99
IUPAC Name5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESO=C1NC(=S)OC1=CC1=COCO1
InChIInChI=1S/C7H5NO4S/c9-6-5(12-7(13)8-6)1-4-2-10-3-11-4/h1-2H,3H2,(H,8,9,13)
InChIKeyOMLTWXIQNUZJTM-UHFFFAOYSA-N
XLogP0.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 50.15
H-Bond Donors ≤ 51
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

5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 154061590
5-[3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 57124689
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 154294586
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862
(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 39163493
4-sulfanylidene-1,3-oxazolidin-2-one
CID 15292581
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296693
5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,3-oxazolidine-2,4-dione
CID 70296281

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 57021513) is 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one is O=C1NC(=S)OC1=CC1=COCO1.
What is the InChIKey of 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is OMLTWXIQNUZJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4S/c9-6-5(12-7(13)8-6)1-4-2-10-3-11-4/h1-2H,3H2,(H,8,9,13).
What are the key properties of 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 199.19 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxol-4-ylmethylidene)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 57021513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).