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

C15H10ClF3N2O3S — CID 72703813

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CS(=O)(=O)c2cccnc2N1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2O3S/c16-11-4-3-9(6-10(11)15(17,18)19)7-21-13(22)8-25(23,24)12-2-1-5-20-14(12)21/h1-6H,7-8H2
InChIKeyXPQRTRITQLQIRB-UHFFFAOYSA-N
MW390.77 g/mol
LogP3.07
Rot. Bonds2

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

4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 72703813) has the molecular formula C15H10ClF3N2O3S and a molecular weight of 390.77 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
PubChem CID72703813
Molecular FormulaC15H10ClF3N2O3S
Molecular Weight390.77 g/mol
Exact Mass390.01
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CS(=O)(=O)c2cccnc2N1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2O3S/c16-11-4-3-9(6-10(11)15(17,18)19)7-21-13(22)8-25(23,24)12-2-1-5-20-14(12)21/h1-6H,7-8H2
InChIKeyXPQRTRITQLQIRB-UHFFFAOYSA-N
XLogP3.07
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one with MolForge

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 75439271
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione
CID 69163750
N-(2-chloro-3-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 4847268
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
CID 14097041
1-chloro-4-(iodomethyl)-2-(trifluoromethyl)benzene
CID 89363824
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
CID 118429123
1,4-bis[4-chloro-3-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 126243563
3-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 71648739
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane
CID 144939541
6-cyclopropyl-2-[(3,4-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 55874406
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one (CID 72703813) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one is O=C1CS(=O)(=O)c2cccnc2N1Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is XPQRTRITQLQIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3S/c16-11-4-3-9(6-10(11)15(17,18)19)7-21-13(22)8-25(23,24)12-2-1-5-20-14(12)21/h1-6H,7-8H2.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 390.77 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 72703813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).