methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate

C24H16F3NO6S — CID 12017867

IUPACmethyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccccc2S(=O)(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H16F3NO6S/c1-32-23(29)22-21(14-10-11-18-19(12-14)34-13-33-18)15-6-2-5-9-20(15)35(30,31)28(22)17-8-4-3-7-16(17)24(25,26)27/h2-12H,13H2,1H3
InChIKeyOTBPZDAGPSFNID-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.58
Rot. Bonds3

About methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate

methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 12017867) has the molecular formula C24H16F3NO6S and a molecular weight of 503.45 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate
PubChem CID12017867
Molecular FormulaC24H16F3NO6S
Molecular Weight503.45 g/mol
Exact Mass503.07
IUPAC Namemethyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccccc2S(=O)(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H16F3NO6S/c1-32-23(29)22-21(14-10-11-18-19(12-14)34-13-33-18)15-6-2-5-9-20(15)35(30,31)28(22)17-8-4-3-7-16(17)24(25,26)27/h2-12H,13H2,1H3
InChIKeyOTBPZDAGPSFNID-UHFFFAOYSA-N
XLogP4.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate (CID 12017867) is methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccccc2S(=O)(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is OTBPZDAGPSFNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO6S/c1-32-23(29)22-21(14-10-11-18-19(12-14)34-13-33-18)15-6-2-5-9-20(15)35(30,31)28(22)17-8-4-3-7-16(17)24(25,26)27/h2-12H,13H2,1H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate?
methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 503.45 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 12017867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).