10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid

C15H13NO4S — CID 3057215

IUPAC10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid
SMILESCCN1c2ccccc2S(=O)(=O)c2c(C(=O)O)cccc21
InChIInChI=1S/C15H13NO4S/c1-2-16-11-7-3-4-9-13(11)21(19,20)14-10(15(17)18)6-5-8-12(14)16/h3-9H,2H2,1H3,(H,17,18)
InChIKeyHMTPZIAQPWIBKV-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.69
Rot. Bonds2

About 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid

10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid (PubChem CID 3057215) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid.

Molecular Properties

Compound Name10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid
PubChem CID3057215
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid
SMILESCCN1c2ccccc2S(=O)(=O)c2c(C(=O)O)cccc21
InChIInChI=1S/C15H13NO4S/c1-2-16-11-7-3-4-9-13(11)21(19,20)14-10(15(17)18)6-5-8-12(14)16/h3-9H,2H2,1H3,(H,17,18)
InChIKeyHMTPZIAQPWIBKV-UHFFFAOYSA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid?
The IUPAC name of 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid (CID 3057215) is 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid.
What is the SMILES notation for 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid?
The canonical SMILES for 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid is CCN1c2ccccc2S(=O)(=O)c2c(C(=O)O)cccc21.
What is the InChIKey of 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid?
The InChIKey is HMTPZIAQPWIBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-2-16-11-7-3-4-9-13(11)21(19,20)14-10(15(17)18)6-5-8-12(14)16/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid?
10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid is sourced from PubChem (CID 3057215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).