3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione

C8H7NO3S — CID 64992965

IUPAC3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione
SMILESCC1(c2nccs2)CC(=O)OC1=O
InChIInChI=1S/C8H7NO3S/c1-8(6-9-2-3-13-6)4-5(10)12-7(8)11/h2-3H,4H2,1H3
InChIKeyFVHJBAHFCGRXCA-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.87
Rot. Bonds1

About 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione

3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione (PubChem CID 64992965) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione
PubChem CID64992965
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione
SMILESCC1(c2nccs2)CC(=O)OC1=O
InChIInChI=1S/C8H7NO3S/c1-8(6-9-2-3-13-6)4-5(10)12-7(8)11/h2-3H,4H2,1H3
InChIKeyFVHJBAHFCGRXCA-UHFFFAOYSA-N
XLogP0.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione?
The IUPAC name of 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione (CID 64992965) is 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione?
The canonical SMILES for 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione is CC1(c2nccs2)CC(=O)OC1=O.
What is the InChIKey of 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione?
The InChIKey is FVHJBAHFCGRXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-8(6-9-2-3-13-6)4-5(10)12-7(8)11/h2-3H,4H2,1H3.
What are the key properties of 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione?
3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione has a molecular weight of 197.22 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1,3-thiazol-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 64992965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).