7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one

C16H12ClF3N2O3S — CID 72703819

IUPAC7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one
SMILESCC(c1cccc(C(F)(F)F)c1)N1C(=O)CS(=O)(=O)c2cc(Cl)cnc21
InChIInChI=1S/C16H12ClF3N2O3S/c1-9(10-3-2-4-11(5-10)16(18,19)20)22-14(23)8-26(24,25)13-6-12(17)7-21-15(13)22/h2-7,9H,8H2,1H3
InChIKeyZMNGXUXBFAAOKT-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.64
Rot. Bonds2

About 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one

7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 72703819) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID72703819
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC Name7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one
SMILESCC(c1cccc(C(F)(F)F)c1)N1C(=O)CS(=O)(=O)c2cc(Cl)cnc21
InChIInChI=1S/C16H12ClF3N2O3S/c1-9(10-3-2-4-11(5-10)16(18,19)20)22-14(23)8-26(24,25)13-6-12(17)7-21-15(13)22/h2-7,9H,8H2,1H3
InChIKeyZMNGXUXBFAAOKT-UHFFFAOYSA-N
XLogP3.64
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one (CID 72703819) is 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one is CC(c1cccc(C(F)(F)F)c1)N1C(=O)CS(=O)(=O)c2cc(Cl)cnc21.
What is the InChIKey of 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is ZMNGXUXBFAAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c1-9(10-3-2-4-11(5-10)16(18,19)20)22-14(23)8-26(24,25)13-6-12(17)7-21-15(13)22/h2-7,9H,8H2,1H3.
What are the key properties of 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one?
7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 404.80 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,1-dioxo-4-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 72703819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).