3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate

C22H15N3O4S — CID 53290103

IUPAC3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H15N3O4S/c1-28-15-12-10-14(11-13-15)25-20(22(27)29-23-25)21(26)24-16-6-2-4-8-18(16)30-19-9-5-3-7-17(19)24/h2-13H,1H3
InChIKeyMPSMKIUGXCADTO-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.48
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate (PubChem CID 53290103) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate
PubChem CID53290103
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H15N3O4S/c1-28-15-12-10-14(11-13-15)25-20(22(27)29-23-25)21(26)24-16-6-2-4-8-18(16)30-19-9-5-3-7-17(19)24/h2-13H,1H3
InChIKeyMPSMKIUGXCADTO-UHFFFAOYSA-N
XLogP3.48
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate (CID 53290103) is 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate?
The InChIKey is MPSMKIUGXCADTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-28-15-12-10-14(11-13-15)25-20(22(27)29-23-25)21(26)24-16-6-2-4-8-18(16)30-19-9-5-3-7-17(19)24/h2-13H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate has a molecular weight of 417.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).