7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one

C15H9ClF4N2O2S — CID 72705002

IUPAC7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2cc(Cl)cnc2N1Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C15H9ClF4N2O2S/c16-9-4-12-14(21-5-9)22(13(23)7-25-12)6-8-1-2-10(17)11(3-8)24-15(18,19)20/h1-5H,6-7H2
InChIKeyZVOSYTCCPBFGES-UHFFFAOYSA-N
MW392.76 g/mol
LogP4.41
Rot. Bonds3

About 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one

7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 72705002) has the molecular formula C15H9ClF4N2O2S and a molecular weight of 392.76 g/mol. Its IUPAC name is 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID72705002
Molecular FormulaC15H9ClF4N2O2S
Molecular Weight392.76 g/mol
Exact Mass392.00
IUPAC Name7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2cc(Cl)cnc2N1Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C15H9ClF4N2O2S/c16-9-4-12-14(21-5-9)22(13(23)7-25-12)6-8-1-2-10(17)11(3-8)24-15(18,19)20/h1-5H,6-7H2
InChIKeyZVOSYTCCPBFGES-UHFFFAOYSA-N
XLogP4.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one (CID 72705002) is 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one is O=C1CSc2cc(Cl)cnc2N1Cc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is ZVOSYTCCPBFGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O2S/c16-9-4-12-14(21-5-9)22(13(23)7-25-12)6-8-1-2-10(17)11(3-8)24-15(18,19)20/h1-5H,6-7H2.
What are the key properties of 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one?
7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 392.76 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 72705002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).