6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one

C16H13F3N2O4S — CID 19872468

IUPAC6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
InChIInChI=1S/C16H13F3N2O4S/c1-20-13-9-12(25-2)7-8-14(13)26(23,24)21(15(20)22)11-5-3-10(4-6-11)16(17,18)19/h3-9H,1-2H3
InChIKeyXTIWMROOFKBCQB-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.48
Rot. Bonds2

About 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one

6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 19872468) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID19872468
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
InChIInChI=1S/C16H13F3N2O4S/c1-20-13-9-12(25-2)7-8-14(13)26(23,24)21(15(20)22)11-5-3-10(4-6-11)16(17,18)19/h3-9H,1-2H3
InChIKeyXTIWMROOFKBCQB-UHFFFAOYSA-N
XLogP3.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

6-methoxy-4-methyl-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one
CID 19872578
methyl 2-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-2-yl)phenyl]acetate
CID 19834943
2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid
CID 70417136
5-[4-bromo-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,1-dioxo-2-(2,3,4,5,6-pentafluorophenyl)-1,2-benzothiazol-3-one
CID 53261335
4-[(4-methoxyphenyl)methyl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 174415280
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366
5-(4-methoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[3,4-c]quinolin-4-one
CID 172525360
3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
CID 58578898
5-methoxy-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 103694158
3-(3-methoxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207571
2-(5-methoxybenzotriazol-2-yl)-5-(trifluoromethyl)phenol
CID 18672844
2-methoxy-8-(trifluoromethyl)dibenzothiophene
CID 46873336

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one (CID 19872468) is 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one is COc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O.
What is the InChIKey of 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is XTIWMROOFKBCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c1-20-13-9-12(25-2)7-8-14(13)26(23,24)21(15(20)22)11-5-3-10(4-6-11)16(17,18)19/h3-9H,1-2H3.
What are the key properties of 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 386.35 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 19872468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).