methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate

C17H12F3NO4S — CID 53094591

IUPACmethyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H12F3NO4S/c1-25-16(22)15-10-21(12-6-4-5-11(9-12)17(18,19)20)13-7-2-3-8-14(13)26(15,23)24/h2-10H,1H3
InChIKeyKWEKEHDFLGJQNV-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.65
Rot. Bonds2

About methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate

methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 53094591) has the molecular formula C17H12F3NO4S and a molecular weight of 383.35 g/mol. Its IUPAC name is methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
PubChem CID53094591
Molecular FormulaC17H12F3NO4S
Molecular Weight383.35 g/mol
Exact Mass383.04
IUPAC Namemethyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H12F3NO4S/c1-25-16(22)15-10-21(12-6-4-5-11(9-12)17(18,19)20)13-7-2-3-8-14(13)26(15,23)24/h2-10H,1H3
InChIKeyKWEKEHDFLGJQNV-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

[1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazin-2-yl]-phenylmethanone
CID 46296960
methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927981
methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53009398
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927961
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297010
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
4-[3-(trifluoromethyl)phenyl]pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 3043801
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 50928462

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate (CID 53094591) is methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is KWEKEHDFLGJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4S/c1-25-16(22)15-10-21(12-6-4-5-11(9-12)17(18,19)20)13-7-2-3-8-14(13)26(15,23)24/h2-10H,1H3.
What are the key properties of methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate?
methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 383.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 53094591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).