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

C15H9ClF4N2O4S — CID 72704017

IUPAC7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CS(=O)(=O)c2cc(Cl)cnc2N1Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C15H9ClF4N2O4S/c16-9-4-12-14(21-5-9)22(13(23)7-27(12,24)25)6-8-1-2-10(17)11(3-8)26-15(18,19)20/h1-5H,6-7H2
InChIKeyODHIDXCWOJIAFN-UHFFFAOYSA-N
MW424.76 g/mol
LogP3.09
Rot. Bonds3

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

7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 72704017) has the molecular formula C15H9ClF4N2O4S and a molecular weight of 424.76 g/mol. Its IUPAC name is 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
PubChem CID72704017
Molecular FormulaC15H9ClF4N2O4S
Molecular Weight424.76 g/mol
Exact Mass423.99
IUPAC Name7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CS(=O)(=O)c2cc(Cl)cnc2N1Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C15H9ClF4N2O4S/c16-9-4-12-14(21-5-9)22(13(23)7-27(12,24)25)6-8-1-2-10(17)11(3-8)26-15(18,19)20/h1-5H,6-7H2
InChIKeyODHIDXCWOJIAFN-UHFFFAOYSA-N
XLogP3.09
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-Fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
CID 72703815
4-(3-(Trifluoromethoxy)benzyl)-2h-pyrido[3,2-b][1,4]thiazin-3(4h)-one
CID 72704809
4-[[4-Chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
CID 72704015
1,1-Dioxo-4-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one
CID 72704019
7-Chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one
CID 72705002
N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide
CID 2821309
4-[[4-Chloro-3-(trifluoromethoxy)phenyl]methyl]pyrido[3,2-b][1,4]thiazin-3-one
CID 145687249
7-Chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-oxopyrido[3,2-b][1,4]thiazin-3-one
CID 145687253
4-[[4-Fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-oxopyrido[3,2-b][1,4]thiazin-3-one
CID 145687256
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318057
1-[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 30756004
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35040769

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one (CID 72704017) is 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one is O=C1CS(=O)(=O)c2cc(Cl)cnc2N1Cc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is ODHIDXCWOJIAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O4S/c16-9-4-12-14(21-5-9)22(13(23)7-27(12,24)25)6-8-1-2-10(17)11(3-8)26-15(18,19)20/h1-5H,6-7H2.
What are the key properties of 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 424.76 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 72704017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).