2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione

C18H15N3OS2 — CID 5179846

IUPAC2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione
SMILESS=C1NC2(CS1)Oc1ccccc1C1CC(c3ccccc3)=NN12
InChIInChI=1S/C18H15N3OS2/c23-17-19-18(11-24-17)21-15(13-8-4-5-9-16(13)22-18)10-14(20-21)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,23)
InChIKeyPYQOBJOYXXTDQX-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.51
Rot. Bonds1

About 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione

2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione (PubChem CID 5179846) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione.

Molecular Properties

Compound Name2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione
PubChem CID5179846
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione
SMILESS=C1NC2(CS1)Oc1ccccc1C1CC(c3ccccc3)=NN12
InChIInChI=1S/C18H15N3OS2/c23-17-19-18(11-24-17)21-15(13-8-4-5-9-16(13)22-18)10-14(20-21)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,23)
InChIKeyPYQOBJOYXXTDQX-UHFFFAOYSA-N
XLogP3.51
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione?
The IUPAC name of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione (CID 5179846) is 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione.
What is the SMILES notation for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione?
The canonical SMILES for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione is S=C1NC2(CS1)Oc1ccccc1C1CC(c3ccccc3)=NN12.
What is the InChIKey of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione?
The InChIKey is PYQOBJOYXXTDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c23-17-19-18(11-24-17)21-15(13-8-4-5-9-16(13)22-18)10-14(20-21)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,23).
What are the key properties of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione?
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione has a molecular weight of 353.47 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione is sourced from PubChem (CID 5179846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).