(2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate

C18H16N2O4S — CID 2371061

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H16N2O4S/c1-12(21)19-10-18(23)24-11-17(22)20-13-6-2-4-8-15(13)25-16-9-5-3-7-14(16)20/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyOPXILMKXVASMEU-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.50
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate (PubChem CID 2371061) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate
PubChem CID2371061
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H16N2O4S/c1-12(21)19-10-18(23)24-11-17(22)20-13-6-2-4-8-15(13)25-16-9-5-3-7-14(16)20/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyOPXILMKXVASMEU-UHFFFAOYSA-N
XLogP2.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate (CID 2371061) is (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate is CC(=O)NCC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate?
The InChIKey is OPXILMKXVASMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12(21)19-10-18(23)24-11-17(22)20-13-6-2-4-8-15(13)25-16-9-5-3-7-14(16)20/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate has a molecular weight of 356.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate is sourced from PubChem (CID 2371061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).