1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile

C17H13N3OS — CID 51351371

IUPAC1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile
SMILESN#CC1CN1CC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H13N3OS/c18-9-12-10-19(12)11-17(21)20-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)20/h1-8,12H,10-11H2
InChIKeyWBZWHQZQHWTKCM-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.02
Rot. Bonds2

About 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile

1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile (PubChem CID 51351371) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile
PubChem CID51351371
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile
SMILESN#CC1CN1CC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H13N3OS/c18-9-12-10-19(12)11-17(21)20-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)20/h1-8,12H,10-11H2
InChIKeyWBZWHQZQHWTKCM-UHFFFAOYSA-N
XLogP3.02
TPSA47.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile (CID 51351371) is 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile is N#CC1CN1CC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile?
The InChIKey is WBZWHQZQHWTKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c18-9-12-10-19(12)11-17(21)20-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)20/h1-8,12H,10-11H2.
What are the key properties of 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile?
1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-phenothiazin-10-ylethyl)aziridine-2-carbonitrile is sourced from PubChem (CID 51351371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).