1,2-oxazole;1,3-oxazole;10H-phenothiazine

C18H15N3O2S — CID 174465428

IUPAC1,2-oxazole;1,3-oxazole;10H-phenothiazine
SMILESc1ccc2c(c1)Nc1ccccc1S2.c1cnoc1.c1cocn1
InChIInChI=1S/C12H9NS.2C3H3NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-3-4-1;1-2-4-5-3-1/h1-8,13H;2*1-3H
InChIKeyWISIFKQNLXZAJX-UHFFFAOYSA-N
MW337.40 g/mol
LogP5.24
Rot. Bonds

About 1,2-oxazole;1,3-oxazole;10H-phenothiazine

1,2-oxazole;1,3-oxazole;10H-phenothiazine (PubChem CID 174465428) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1,2-oxazole;1,3-oxazole;10H-phenothiazine.

Molecular Properties

Compound Name1,2-oxazole;1,3-oxazole;10H-phenothiazine
PubChem CID174465428
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name1,2-oxazole;1,3-oxazole;10H-phenothiazine
SMILESc1ccc2c(c1)Nc1ccccc1S2.c1cnoc1.c1cocn1
InChIInChI=1S/C12H9NS.2C3H3NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-3-4-1;1-2-4-5-3-1/h1-8,13H;2*1-3H
InChIKeyWISIFKQNLXZAJX-UHFFFAOYSA-N
XLogP5.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-oxazole;1,3-oxazole;10H-phenothiazine?
The IUPAC name of 1,2-oxazole;1,3-oxazole;10H-phenothiazine (CID 174465428) is 1,2-oxazole;1,3-oxazole;10H-phenothiazine.
What is the SMILES notation for 1,2-oxazole;1,3-oxazole;10H-phenothiazine?
The canonical SMILES for 1,2-oxazole;1,3-oxazole;10H-phenothiazine is c1ccc2c(c1)Nc1ccccc1S2.c1cnoc1.c1cocn1.
What is the InChIKey of 1,2-oxazole;1,3-oxazole;10H-phenothiazine?
The InChIKey is WISIFKQNLXZAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS.2C3H3NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-3-4-1;1-2-4-5-3-1/h1-8,13H;2*1-3H.
What are the key properties of 1,2-oxazole;1,3-oxazole;10H-phenothiazine?
1,2-oxazole;1,3-oxazole;10H-phenothiazine has a molecular weight of 337.40 g/mol, XLogP of 5.24, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole;1,3-oxazole;10H-phenothiazine is sourced from PubChem (CID 174465428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).