2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid

C15H11NO5S — CID 151297864

IUPAC2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid
SMILESCN1c2ccccc2S(=O)(=O)c2ccc(C(=O)C(=O)O)cc21
InChIInChI=1S/C15H11NO5S/c1-16-10-4-2-3-5-12(10)22(20,21)13-7-6-9(8-11(13)16)14(17)15(18)19/h2-8H,1H3,(H,18,19)
InChIKeyOBUCTXKWRVZSAL-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.87
Rot. Bonds2

About 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid

2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid (PubChem CID 151297864) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid
PubChem CID151297864
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid
SMILESCN1c2ccccc2S(=O)(=O)c2ccc(C(=O)C(=O)O)cc21
InChIInChI=1S/C15H11NO5S/c1-16-10-4-2-3-5-12(10)22(20,21)13-7-6-9(8-11(13)16)14(17)15(18)19/h2-8H,1H3,(H,18,19)
InChIKeyOBUCTXKWRVZSAL-UHFFFAOYSA-N
XLogP1.87
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid (CID 151297864) is 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid is CN1c2ccccc2S(=O)(=O)c2ccc(C(=O)C(=O)O)cc21.
What is the InChIKey of 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid?
The InChIKey is OBUCTXKWRVZSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-16-10-4-2-3-5-12(10)22(20,21)13-7-6-9(8-11(13)16)14(17)15(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid?
2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid has a molecular weight of 317.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 151297864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).