2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid

C20H22N2O5S — CID 11948742

IUPAC2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid
SMILESCC(C)CNCC(=O)N1c2ccccc2Sc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C18H20N2OS.C2H2O4/c1-13(2)11-19-12-18(21)20-14-7-3-5-9-16(14)22-17-10-6-4-8-15(17)20;3-1(4)2(5)6/h3-10,13,19H,11-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyTZCUPOUBPRZQDO-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.22
Rot. Bonds4

About 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid

2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid (PubChem CID 11948742) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid.

Molecular Properties

Compound Name2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid
PubChem CID11948742
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid
SMILESCC(C)CNCC(=O)N1c2ccccc2Sc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C18H20N2OS.C2H2O4/c1-13(2)11-19-12-18(21)20-14-7-3-5-9-16(14)22-17-10-6-4-8-15(17)20;3-1(4)2(5)6/h3-10,13,19H,11-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyTZCUPOUBPRZQDO-UHFFFAOYSA-N
XLogP3.22
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
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-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid?
The IUPAC name of 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid (CID 11948742) is 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid.
What is the SMILES notation for 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid?
The canonical SMILES for 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid is CC(C)CNCC(=O)N1c2ccccc2Sc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid?
The InChIKey is TZCUPOUBPRZQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS.C2H2O4/c1-13(2)11-19-12-18(21)20-14-7-3-5-9-16(14)22-17-10-6-4-8-15(17)20;3-1(4)2(5)6/h3-10,13,19H,11-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid?
2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid has a molecular weight of 402.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)-1-phenothiazin-10-ylethanone;oxalic acid is sourced from PubChem (CID 11948742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).