1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one

C15H11F3N2O3S2 — CID 3468454

IUPAC1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)C(=CNc2cccc(C(F)(F)F)c2)S1(=O)=O
InChIInChI=1S/C15H11F3N2O3S2/c1-20-11-5-6-24-14(11)13(21)12(25(20,22)23)8-19-10-4-2-3-9(7-10)15(16,17)18/h2-8,19H,1H3
InChIKeyFPYBJFIGGZWFBY-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.68
Rot. Bonds2

About 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one

1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one (PubChem CID 3468454) has the molecular formula C15H11F3N2O3S2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one
PubChem CID3468454
Molecular FormulaC15H11F3N2O3S2
Molecular Weight388.39 g/mol
Exact Mass388.02
IUPAC Name1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)C(=CNc2cccc(C(F)(F)F)c2)S1(=O)=O
InChIInChI=1S/C15H11F3N2O3S2/c1-20-11-5-6-24-14(11)13(21)12(25(20,22)23)8-19-10-4-2-3-9(7-10)15(16,17)18/h2-8,19H,1H3
InChIKeyFPYBJFIGGZWFBY-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Fluoro-3-methylphenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 2211284
1-Methyl-2,2-dioxo-3-[[3-(trifluoromethyl)phenyl]hydrazinylidene]thieno[3,2-c]thiazin-4-one
CID 2820510
1-Methyl-3-({[1-methyl-1-(4-methylphenyl)-1-oxo-lambda~6~-sulfanylidene]amino}methylidene)-1,2,3,4-tetrahydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-2, 2+
CID 2820925
1-Methyl-3-{[3-(trifluoromethyl)anilino]methylidene}-1,2,3,4-tetrahydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4-trione
CID 2820475
1-(4-fluorobenzyl)-1H-thieno[3,2-c][1,2]thiazin-4(3H)-one 2,2-dioxide
CID 46506634
(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 2820476
(3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 2820478
(3Z)-1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)phenyl]hydrazinylidene]thieno[3,2-c]thiazin-4-one
CID 5715669
(Z)-3-((cyclopropylamino)methylene)-1-(3-fluorobenzyl)-1H-thieno[3,2-c][1,2]thiazin-4(3H)-one 2,2-dioxide
CID 45106644
(Z)-4-(((1-(3-fluorobenzyl)-2,2-dioxido-4-oxo-1H-thieno[3,2-c][1,2]thiazin-3(4H)-ylidene)methyl)amino)benzenesulfonamide
CID 46280942
1-benzyl-1H,3H,4H-2lambda6-thieno[3,2-c][1,2]thiazine-2,2,4-trione
CID 22424242
(3E)-1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)phenyl]hydrazinylidene]thieno[3,2-c]thiazin-4-one
CID 9584299

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one?
The IUPAC name of 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one (CID 3468454) is 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one.
What is the SMILES notation for 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one?
The canonical SMILES for 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one is CN1c2ccsc2C(=O)C(=CNc2cccc(C(F)(F)F)c2)S1(=O)=O.
What is the InChIKey of 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one?
The InChIKey is FPYBJFIGGZWFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S2/c1-20-11-5-6-24-14(11)13(21)12(25(20,22)23)8-19-10-4-2-3-9(7-10)15(16,17)18/h2-8,19H,1H3.
What are the key properties of 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one?
1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one has a molecular weight of 388.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 3468454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).