methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate

C15H13F3N2O5S — CID 70616630

IUPACmethyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate
SMILESCOC(=O)C1=C(O)c2c(c3ccc(C(F)(F)F)cc3n2C)S(=O)(=O)N1C
InChIInChI=1S/C15H13F3N2O5S/c1-19-9-6-7(15(16,17)18)4-5-8(9)13-10(19)12(21)11(14(22)25-3)20(2)26(13,23)24/h4-6,21H,1-3H3
InChIKeyPEFDCIAWPXSVCH-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.23
Rot. Bonds1

About methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate

methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate (PubChem CID 70616630) has the molecular formula C15H13F3N2O5S and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate
PubChem CID70616630
Molecular FormulaC15H13F3N2O5S
Molecular Weight390.34 g/mol
Exact Mass390.05
IUPAC Namemethyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate
SMILESCOC(=O)C1=C(O)c2c(c3ccc(C(F)(F)F)cc3n2C)S(=O)(=O)N1C
InChIInChI=1S/C15H13F3N2O5S/c1-19-9-6-7(15(16,17)18)4-5-8(9)13-10(19)12(21)11(14(22)25-3)20(2)26(13,23)24/h4-6,21H,1-3H3
InChIKeyPEFDCIAWPXSVCH-UHFFFAOYSA-N
XLogP2.23
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate (CID 70616630) is methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate is COC(=O)C1=C(O)c2c(c3ccc(C(F)(F)F)cc3n2C)S(=O)(=O)N1C.
What is the InChIKey of methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate?
The InChIKey is PEFDCIAWPXSVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5S/c1-19-9-6-7(15(16,17)18)4-5-8(9)13-10(19)12(21)11(14(22)25-3)20(2)26(13,23)24/h4-6,21H,1-3H3.
What are the key properties of methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate?
methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate has a molecular weight of 390.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2,5-dimethyl-1,1-dioxo-7-(trifluoromethyl)thiazino[5,6-b]indole-3-carboxylate is sourced from PubChem (CID 70616630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).