4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide

C20H16F3N3O4S — CID 54684921

IUPAC4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide
SMILESCN1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(O)c2c(c3ccccc3n2C)S1(=O)=O
InChIInChI=1S/C20H16F3N3O4S/c1-25-14-9-4-3-8-13(14)18-15(25)17(27)16(26(2)31(18,29)30)19(28)24-12-7-5-6-11(10-12)20(21,22)23/h3-10,27H,1-2H3,(H,24,28)
InChIKeyIPWDHLDHUKJYTQ-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.70
Rot. Bonds2

About 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide

4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide (PubChem CID 54684921) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide
PubChem CID54684921
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide
SMILESCN1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(O)c2c(c3ccccc3n2C)S1(=O)=O
InChIInChI=1S/C20H16F3N3O4S/c1-25-14-9-4-3-8-13(14)18-15(25)17(27)16(26(2)31(18,29)30)19(28)24-12-7-5-6-11(10-12)20(21,22)23/h3-10,27H,1-2H3,(H,24,28)
InChIKeyIPWDHLDHUKJYTQ-UHFFFAOYSA-N
XLogP3.70
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide 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 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide?
The IUPAC name of 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide (CID 54684921) is 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide?
The canonical SMILES for 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide is CN1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(O)c2c(c3ccccc3n2C)S1(=O)=O.
What is the InChIKey of 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide?
The InChIKey is IPWDHLDHUKJYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-25-14-9-4-3-8-13(14)18-15(25)17(27)16(26(2)31(18,29)30)19(28)24-12-7-5-6-11(10-12)20(21,22)23/h3-10,27H,1-2H3,(H,24,28).
What are the key properties of 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide?
4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide has a molecular weight of 451.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,5-dimethyl-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiazino[5,6-b]indole-3-carboxamide is sourced from PubChem (CID 54684921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).