(2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate

C22H19NO3S — CID 2404962

IUPAC(2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate
SMILESCOc1ccccc1OC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H19NO3S/c1-25-18-10-4-5-11-19(18)26-22(24)14-15-23-16-8-2-6-12-20(16)27-21-13-7-3-9-17(21)23/h2-13H,14-15H2,1H3
InChIKeyUODBMHFUVSSMLA-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.29
Rot. Bonds5

About (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate

(2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate (PubChem CID 2404962) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate
PubChem CID2404962
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name(2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate
SMILESCOc1ccccc1OC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H19NO3S/c1-25-18-10-4-5-11-19(18)26-22(24)14-15-23-16-8-2-6-12-20(16)27-21-13-7-3-9-17(21)23/h2-13H,14-15H2,1H3
InChIKeyUODBMHFUVSSMLA-UHFFFAOYSA-N
XLogP5.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate?
The IUPAC name of (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate (CID 2404962) is (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate is COc1ccccc1OC(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate?
The InChIKey is UODBMHFUVSSMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-25-18-10-4-5-11-19(18)26-22(24)14-15-23-16-8-2-6-12-20(16)27-21-13-7-3-9-17(21)23/h2-13H,14-15H2,1H3.
What are the key properties of (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate?
(2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate has a molecular weight of 377.47 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2404962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).