2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one

C17H12F3NO4S — CID 91491956

IUPAC2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H12F3NO4S/c1-21-14(15(22)10-6-8-11(9-7-10)17(18,19)20)16(23)12-4-2-3-5-13(12)26(21,24)25/h2-9,14H,1H3
InChIKeyIWBFKWHKRQSNBS-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.77
Rot. Bonds2

About 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one

2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one (PubChem CID 91491956) has the molecular formula C17H12F3NO4S and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one
PubChem CID91491956
Molecular FormulaC17H12F3NO4S
Molecular Weight383.35 g/mol
Exact Mass383.04
IUPAC Name2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H12F3NO4S/c1-21-14(15(22)10-6-8-11(9-7-10)17(18,19)20)16(23)12-4-2-3-5-13(12)26(21,24)25/h2-9,14H,1H3
InChIKeyIWBFKWHKRQSNBS-UHFFFAOYSA-N
XLogP2.77
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one 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 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one (CID 91491956) is 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one is CN1C(C(=O)c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is IWBFKWHKRQSNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4S/c1-21-14(15(22)10-6-8-11(9-7-10)17(18,19)20)16(23)12-4-2-3-5-13(12)26(21,24)25/h2-9,14H,1H3.
What are the key properties of 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one?
2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 383.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 91491956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).