4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide

C12H9F3N2O3S — CID 118271487

IUPAC4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(-c2nsc(=O)o2)cc1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)5-6-16-9(18)7-1-3-8(4-2-7)10-17-21-11(19)20-10/h1-4H,5-6H2,(H,16,18)
InChIKeyXGBPNINRMSNHOG-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.45
Rot. Bonds4

About 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide

4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 118271487) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID118271487
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(-c2nsc(=O)o2)cc1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)5-6-16-9(18)7-1-3-8(4-2-7)10-17-21-11(19)20-10/h1-4H,5-6H2,(H,16,18)
InChIKeyXGBPNINRMSNHOG-UHFFFAOYSA-N
XLogP2.45
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide (CID 118271487) is 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide is O=C(NCCC(F)(F)F)c1ccc(-c2nsc(=O)o2)cc1.
What is the InChIKey of 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is XGBPNINRMSNHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)5-6-16-9(18)7-1-3-8(4-2-7)10-17-21-11(19)20-10/h1-4H,5-6H2,(H,16,18).
What are the key properties of 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 318.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3,4-oxathiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 118271487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).