2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide

C14H9F3N2O2S — CID 71959447

IUPAC2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C=C1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C14H9F3N2O2S/c1-2-5-18-12(20)7-11-13(21)19-9-6-8(14(15,16)17)3-4-10(9)22-11/h1,3-4,6-7H,5H2,(H,18,20)(H,19,21)
InChIKeyULATYKDPOHGVFA-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.38
Rot. Bonds2

About 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide

2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide (PubChem CID 71959447) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide
PubChem CID71959447
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C=C1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C14H9F3N2O2S/c1-2-5-18-12(20)7-11-13(21)19-9-6-8(14(15,16)17)3-4-10(9)22-11/h1,3-4,6-7H,5H2,(H,18,20)(H,19,21)
InChIKeyULATYKDPOHGVFA-UHFFFAOYSA-N
XLogP2.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 93292986
(2E)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 46087504
(E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid
CID 143664939
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide
CID 71959312
(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307072
N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3433683
N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3611840
(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 46249840
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532829
ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate
CID 10637919
N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 4110581
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 5476828

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide (CID 71959447) is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide is C#CCNC(=O)C=C1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide?
The InChIKey is ULATYKDPOHGVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c1-2-5-18-12(20)7-11-13(21)19-9-6-8(14(15,16)17)3-4-10(9)22-11/h1,3-4,6-7H,5H2,(H,18,20)(H,19,21).
What are the key properties of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide?
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide has a molecular weight of 326.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide is sourced from PubChem (CID 71959447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).