2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid

C14H14N2O5S — CID 70604859

IUPAC2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid
SMILESCCN1C(C(=O)O)=C(O)c2c(c3ccccc3n2C)S1(=O)=O
InChIInChI=1S/C14H14N2O5S/c1-3-16-11(14(18)19)12(17)10-13(22(16,20)21)8-6-4-5-7-9(8)15(10)2/h4-7,17H,3H2,1-2H3,(H,18,19)
InChIKeyFFXAMCCZEAAIGC-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.51
Rot. Bonds2

About 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid

2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid (PubChem CID 70604859) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid
PubChem CID70604859
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid
SMILESCCN1C(C(=O)O)=C(O)c2c(c3ccccc3n2C)S1(=O)=O
InChIInChI=1S/C14H14N2O5S/c1-3-16-11(14(18)19)12(17)10-13(22(16,20)21)8-6-4-5-7-9(8)15(10)2/h4-7,17H,3H2,1-2H3,(H,18,19)
InChIKeyFFXAMCCZEAAIGC-UHFFFAOYSA-N
XLogP1.51
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid?
The IUPAC name of 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid (CID 70604859) is 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid?
The canonical SMILES for 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid is CCN1C(C(=O)O)=C(O)c2c(c3ccccc3n2C)S1(=O)=O.
What is the InChIKey of 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid?
The InChIKey is FFXAMCCZEAAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-3-16-11(14(18)19)12(17)10-13(22(16,20)21)8-6-4-5-7-9(8)15(10)2/h4-7,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid?
2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid has a molecular weight of 322.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-5-methyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylic acid is sourced from PubChem (CID 70604859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).