7-(azetidin-1-yl)-2-propylphenothiazin-3-one

C18H18N2OS — CID 134318200

IUPAC7-(azetidin-1-yl)-2-propylphenothiazin-3-one
SMILESCCCc1cc2nc3ccc(N4CCC4)cc3sc-2cc1=O
InChIInChI=1S/C18H18N2OS/c1-2-4-12-9-15-18(11-16(12)21)22-17-10-13(20-7-3-8-20)5-6-14(17)19-15/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyOLRGYOJYAPPKBS-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.92
Rot. Bonds3

About 7-(azetidin-1-yl)-2-propylphenothiazin-3-one

7-(azetidin-1-yl)-2-propylphenothiazin-3-one (PubChem CID 134318200) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 7-(azetidin-1-yl)-2-propylphenothiazin-3-one.

Molecular Properties

Compound Name7-(azetidin-1-yl)-2-propylphenothiazin-3-one
PubChem CID134318200
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name7-(azetidin-1-yl)-2-propylphenothiazin-3-one
SMILESCCCc1cc2nc3ccc(N4CCC4)cc3sc-2cc1=O
InChIInChI=1S/C18H18N2OS/c1-2-4-12-9-15-18(11-16(12)21)22-17-10-13(20-7-3-8-20)5-6-14(17)19-15/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyOLRGYOJYAPPKBS-UHFFFAOYSA-N
XLogP3.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-1-yl)-2-propylphenothiazin-3-one?
The IUPAC name of 7-(azetidin-1-yl)-2-propylphenothiazin-3-one (CID 134318200) is 7-(azetidin-1-yl)-2-propylphenothiazin-3-one.
What is the SMILES notation for 7-(azetidin-1-yl)-2-propylphenothiazin-3-one?
The canonical SMILES for 7-(azetidin-1-yl)-2-propylphenothiazin-3-one is CCCc1cc2nc3ccc(N4CCC4)cc3sc-2cc1=O.
What is the InChIKey of 7-(azetidin-1-yl)-2-propylphenothiazin-3-one?
The InChIKey is OLRGYOJYAPPKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-2-4-12-9-15-18(11-16(12)21)22-17-10-13(20-7-3-8-20)5-6-14(17)19-15/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 7-(azetidin-1-yl)-2-propylphenothiazin-3-one?
7-(azetidin-1-yl)-2-propylphenothiazin-3-one has a molecular weight of 310.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-1-yl)-2-propylphenothiazin-3-one is sourced from PubChem (CID 134318200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).