(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide

C21H19F3N2O2S — CID 46250561

IUPAC(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1ccc(C(F)(F)F)cc1)S2
InChIInChI=1S/C21H19F3N2O2S/c1-12(2)25-19(27)14-6-9-17-16(11-14)26(3)20(28)18(29-17)10-13-4-7-15(8-5-13)21(22,23)24/h4-12H,1-3H3,(H,25,27)/b18-10-
InChIKeyXCEPFDMHDBMLSX-ZDLGFXPLSA-N
MW420.46 g/mol
LogP4.95
Rot. Bonds3

About (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide

(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide (PubChem CID 46250561) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
PubChem CID46250561
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1ccc(C(F)(F)F)cc1)S2
InChIInChI=1S/C21H19F3N2O2S/c1-12(2)25-19(27)14-6-9-17-16(11-14)26(3)20(28)18(29-17)10-13-4-7-15(8-5-13)21(22,23)24/h4-12H,1-3H3,(H,25,27)/b18-10-
InChIKeyXCEPFDMHDBMLSX-ZDLGFXPLSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide (CID 46250561) is (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide is CC(C)NC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1ccc(C(F)(F)F)cc1)S2.
What is the InChIKey of (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide?
The InChIKey is XCEPFDMHDBMLSX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-12(2)25-19(27)14-6-9-17-16(11-14)26(3)20(28)18(29-17)10-13-4-7-15(8-5-13)21(22,23)24/h4-12H,1-3H3,(H,25,27)/b18-10-.
What are the key properties of (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide?
(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).