2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide

C12H9F2NO4S — CID 74226075

IUPAC2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCSC1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H9F2NO4S/c13-12(14)18-8-2-1-6(5-9(8)19-12)10(16)15-7-3-4-20-11(7)17/h1-2,5,7H,3-4H2,(H,15,16)
InChIKeyIUIKZRIBTLSZFG-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.77
Rot. Bonds2

About 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 74226075) has the molecular formula C12H9F2NO4S and a molecular weight of 301.27 g/mol. Its IUPAC name is 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID74226075
Molecular FormulaC12H9F2NO4S
Molecular Weight301.27 g/mol
Exact Mass301.02
IUPAC Name2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCSC1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H9F2NO4S/c13-12(14)18-8-2-1-6(5-9(8)19-12)10(16)15-7-3-4-20-11(7)17/h1-2,5,7H,3-4H2,(H,15,16)
InChIKeyIUIKZRIBTLSZFG-UHFFFAOYSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide (CID 74226075) is 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide is O=C(NC1CCSC1=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is IUIKZRIBTLSZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4S/c13-12(14)18-8-2-1-6(5-9(8)19-12)10(16)15-7-3-4-20-11(7)17/h1-2,5,7H,3-4H2,(H,15,16).
What are the key properties of 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 301.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 74226075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).