(5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C18H15N3O2S — CID 6560002

IUPAC(5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1N[C@]2(CS1)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C18H15N3O2S/c22-17-19-18(11-24-17)21-15(13-8-4-5-9-16(13)23-18)10-14(20-21)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,22)/t15-,18+/m1/s1
InChIKeyVAXUBVNRPSMKIZ-QAPCUYQASA-N
MW337.40 g/mol
LogP3.34
Rot. Bonds1

About (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6560002) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name(5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID6560002
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name(5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1N[C@]2(CS1)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C18H15N3O2S/c22-17-19-18(11-24-17)21-15(13-8-4-5-9-16(13)23-18)10-14(20-21)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,22)/t15-,18+/m1/s1
InChIKeyVAXUBVNRPSMKIZ-QAPCUYQASA-N
XLogP3.34
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one
CID 3596087
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione
CID 5179846
9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 4913546
2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 4975068
(5'Z)-2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 6237629
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
CID 3324617
(5S,10bR)-5-methyl-2,5-diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 98769083
9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one
CID 4256765
(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422413
(5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 6196087
(5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one
CID 26288653
5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 3444826

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6560002) is (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1N[C@]2(CS1)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12.
What is the InChIKey of (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is VAXUBVNRPSMKIZ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-17-19-18(11-24-17)21-15(13-8-4-5-9-16(13)23-18)10-14(20-21)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,22)/t15-,18+/m1/s1.
What are the key properties of (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 337.40 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6560002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).