3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one

C22H16N3O4S+ — CID 53290104

IUPAC3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=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/p+1
InChIKeyMPSMKIUGXCADTO-UHFFFAOYSA-O
MW418.45 g/mol
LogP3.70
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one

3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53290104) has the molecular formula C22H16N3O4S+ and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53290104
Molecular FormulaC22H16N3O4S+
Molecular Weight418.45 g/mol
Exact Mass418.09
IUPAC Name3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=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/p+1
InChIKeyMPSMKIUGXCADTO-UHFFFAOYSA-O
XLogP3.70
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methoxyphenyl)-4-(phenothiazine-10-carbonyl)oxadiazol-3-ium-5-olate
CID 53290103
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135688006

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one (CID 53290104) is 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is MPSMKIUGXCADTO-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one?
3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 418.45 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).