2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione

C13H11F3N2O2S — CID 82905845

IUPAC2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
SMILESO=C1C2CSCCN2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)8-2-1-3-9(6-8)18-11(19)10-7-21-5-4-17(10)12(18)20/h1-3,6,10H,4-5,7H2
InChIKeyBISHWTTXGNLIAL-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.59
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione

2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione (PubChem CID 82905845) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
PubChem CID82905845
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
SMILESO=C1C2CSCCN2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)8-2-1-3-9(6-8)18-11(19)10-7-21-5-4-17(10)12(18)20/h1-3,6,10H,4-5,7H2
InChIKeyBISHWTTXGNLIAL-UHFFFAOYSA-N
XLogP2.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione (CID 82905845) is 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione is O=C1C2CSCCN2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione?
The InChIKey is BISHWTTXGNLIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)8-2-1-3-9(6-8)18-11(19)10-7-21-5-4-17(10)12(18)20/h1-3,6,10H,4-5,7H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione?
2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione has a molecular weight of 316.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione is sourced from PubChem (CID 82905845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).