(2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

C18H19F3N2O2S — CID 93292986

IUPAC(2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)/C=C2/Sc3ccc(C(F)(F)F)cc3NC2=O)C1
InChIInChI=1S/C18H19F3N2O2S/c1-10-5-11(2)9-23(8-10)16(24)7-15-17(25)22-13-6-12(18(19,20)21)3-4-14(13)26-15/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,22,25)/b15-7+/t10-,11+
InChIKeyQJMSQIZVBOKBET-IPUWSDAOSA-N
MW384.42 g/mol
LogP4.14
Rot. Bonds1

About (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

(2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 93292986) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
PubChem CID93292986
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name(2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)/C=C2/Sc3ccc(C(F)(F)F)cc3NC2=O)C1
InChIInChI=1S/C18H19F3N2O2S/c1-10-5-11(2)9-23(8-10)16(24)7-15-17(25)22-13-6-12(18(19,20)21)3-4-14(13)26-15/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,22,25)/b15-7+/t10-,11+
InChIKeyQJMSQIZVBOKBET-IPUWSDAOSA-N
XLogP4.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 46087504
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide
CID 71959447
(E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid
CID 143664939
(2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one
CID 46087509
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 5476828
(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 41037182
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 6043558
(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697020
(3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374196
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386998
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (CID 93292986) is (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is C[C@@H]1C[C@H](C)CN(C(=O)/C=C2/Sc3ccc(C(F)(F)F)cc3NC2=O)C1.
What is the InChIKey of (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is QJMSQIZVBOKBET-IPUWSDAOSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-10-5-11(2)9-23(8-10)16(24)7-15-17(25)22-13-6-12(18(19,20)21)3-4-14(13)26-15/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,22,25)/b15-7+/t10-,11+.
What are the key properties of (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
(2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 384.42 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 93292986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).