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

C14H9F4NO4S2 — CID 72704626

IUPAC1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one
SMILESO=C1CS(=O)(=O)c2sccc2N1Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C14H9F4NO4S2/c15-9-2-1-8(5-11(9)23-14(16,17)18)6-19-10-3-4-24-13(10)25(21,22)7-12(19)20/h1-5H,6-7H2
InChIKeyODTLNSGLXHNJMR-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.11
Rot. Bonds3

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

1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one (PubChem CID 72704626) has the molecular formula C14H9F4NO4S2 and a molecular weight of 395.36 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one
PubChem CID72704626
Molecular FormulaC14H9F4NO4S2
Molecular Weight395.36 g/mol
Exact Mass394.99
IUPAC Name1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one
SMILESO=C1CS(=O)(=O)c2sccc2N1Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C14H9F4NO4S2/c15-9-2-1-8(5-11(9)23-14(16,17)18)6-19-10-3-4-24-13(10)25(21,22)7-12(19)20/h1-5H,6-7H2
InChIKeyODTLNSGLXHNJMR-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one (CID 72704626) is 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one is O=C1CS(=O)(=O)c2sccc2N1Cc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one?
The InChIKey is ODTLNSGLXHNJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO4S2/c15-9-2-1-8(5-11(9)23-14(16,17)18)6-19-10-3-4-24-13(10)25(21,22)7-12(19)20/h1-5H,6-7H2.
What are the key properties of 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one?
1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one has a molecular weight of 395.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 72704626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).