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

C30H24N4O3S — CID 174462444

IUPAC1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine
SMILESc1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1cnoc1.c1cocn1
InChIInChI=1S/C12H9NO.C12H9NS.2C3H3NO/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-3-4-1;1-2-4-5-3-1/h2*1-8,13H;2*1-3H
InChIKeyQZIBMCOOFPLBNI-UHFFFAOYSA-N
MW520.61 g/mol
LogP8.78
Rot. Bonds

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

1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine (PubChem CID 174462444) has the molecular formula C30H24N4O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is 1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine.

Molecular Properties

Compound Name1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine
PubChem CID174462444
Molecular FormulaC30H24N4O3S
Molecular Weight520.61 g/mol
Exact Mass520.16
IUPAC Name1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine
SMILESc1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1cnoc1.c1cocn1
InChIInChI=1S/C12H9NO.C12H9NS.2C3H3NO/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-3-4-1;1-2-4-5-3-1/h2*1-8,13H;2*1-3H
InChIKeyQZIBMCOOFPLBNI-UHFFFAOYSA-N
XLogP8.78
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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;10H-phenoxazine?
The IUPAC name of 1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine (CID 174462444) is 1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine.
What is the SMILES notation for 1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine?
The canonical SMILES for 1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine is c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1cnoc1.c1cocn1.
What is the InChIKey of 1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine?
The InChIKey is QZIBMCOOFPLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO.C12H9NS.2C3H3NO/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-5-3-4-1;1-2-4-5-3-1/h2*1-8,13H;2*1-3H.
What are the key properties of 1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine?
1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine has a molecular weight of 520.61 g/mol, XLogP of 8.78, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole;1,3-oxazole;10H-phenothiazine;10H-phenoxazine is sourced from PubChem (CID 174462444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).