(2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide

C15H15F3N2O2S — CID 94818609

IUPAC(2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESC=CCN(CC(F)(F)F)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
InChIInChI=1S/C15H15F3N2O2S/c1-3-6-20(8-15(16,17)18)14(22)10-4-5-12-11(7-10)19-13(21)9(2)23-12/h3-5,7,9H,1,6,8H2,2H3,(H,19,21)/t9-/m1/s1
InChIKeyZDCYIFQRYMKQFG-SECBINFHSA-N
MW344.36 g/mol
LogP3.31
Rot. Bonds4

About (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide

(2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 94818609) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID94818609
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name(2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESC=CCN(CC(F)(F)F)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
InChIInChI=1S/C15H15F3N2O2S/c1-3-6-20(8-15(16,17)18)14(22)10-4-5-12-11(7-10)19-13(21)9(2)23-12/h3-5,7,9H,1,6,8H2,2H3,(H,19,21)/t9-/m1/s1
InChIKeyZDCYIFQRYMKQFG-SECBINFHSA-N
XLogP3.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide (CID 94818609) is (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide is C=CCN(CC(F)(F)F)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2.
What is the InChIKey of (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZDCYIFQRYMKQFG-SECBINFHSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-3-6-20(8-15(16,17)18)14(22)10-4-5-12-11(7-10)19-13(21)9(2)23-12/h3-5,7,9H,1,6,8H2,2H3,(H,19,21)/t9-/m1/s1.
What are the key properties of (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide?
(2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 344.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 94818609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).