6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

C20H16F3N3O2S2 — CID 53331815

IUPAC6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCCN1c2ccccc2-c2nc(SCc3cccc(C(F)(F)F)c3)ncc2S1(=O)=O
InChIInChI=1S/C20H16F3N3O2S2/c1-2-26-16-9-4-3-8-15(16)18-17(30(26,27)28)11-24-19(25-18)29-12-13-6-5-7-14(10-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyMLCCJSSUUUHQJU-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.98
Rot. Bonds4

About 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (PubChem CID 53331815) has the molecular formula C20H16F3N3O2S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
PubChem CID53331815
Molecular FormulaC20H16F3N3O2S2
Molecular Weight451.50 g/mol
Exact Mass451.06
IUPAC Name6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCCN1c2ccccc2-c2nc(SCc3cccc(C(F)(F)F)c3)ncc2S1(=O)=O
InChIInChI=1S/C20H16F3N3O2S2/c1-2-26-16-9-4-3-8-15(16)18-17(30(26,27)28)11-24-19(25-18)29-12-13-6-5-7-14(10-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyMLCCJSSUUUHQJU-UHFFFAOYSA-N
XLogP4.98
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The IUPAC name of 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (CID 53331815) is 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.
What is the SMILES notation for 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The canonical SMILES for 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is CCN1c2ccccc2-c2nc(SCc3cccc(C(F)(F)F)c3)ncc2S1(=O)=O.
What is the InChIKey of 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The InChIKey is MLCCJSSUUUHQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S2/c1-2-26-16-9-4-3-8-15(16)18-17(30(26,27)28)11-24-19(25-18)29-12-13-6-5-7-14(10-13)20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide has a molecular weight of 451.50 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is sourced from PubChem (CID 53331815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).