ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid

C23H25N3O7S — CID 2990800

IUPACethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H23N3O3S.C2H2O4/c1-2-27-21(26)23-13-11-22(12-14-23)15-20(25)24-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)24;3-1(4)2(5)6/h3-10H,2,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyUODQJBJEBPIJPD-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.75
Rot. Bonds3

About ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid

ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid (PubChem CID 2990800) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid
PubChem CID2990800
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Nameethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H23N3O3S.C2H2O4/c1-2-27-21(26)23-13-11-22(12-14-23)15-20(25)24-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)24;3-1(4)2(5)6/h3-10H,2,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyUODQJBJEBPIJPD-UHFFFAOYSA-N
XLogP2.75
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid (CID 2990800) is ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid?
The InChIKey is UODQJBJEBPIJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.C2H2O4/c1-2-27-21(26)23-13-11-22(12-14-23)15-20(25)24-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)24;3-1(4)2(5)6/h3-10H,2,11-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid?
ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid has a molecular weight of 487.53 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxo-2-phenothiazin-10-ylethyl)piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 2990800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).