(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

C24H18N4O2S — CID 6237629

IUPAC(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
SMILESO=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)/C(=C/c2cccnc2)S1
InChIInChI=1S/C24H18N4O2S/c29-23-26-24(22(31-23)13-16-7-6-12-25-15-16)28-20(18-10-4-5-11-21(18)30-24)14-19(27-28)17-8-2-1-3-9-17/h1-13,15,20H,14H2,(H,26,29)/b22-13-
InChIKeyMKYKGTUYIKLERV-XKZIYDEJSA-N
MW426.50 g/mol
LogP4.78
Rot. Bonds2

About (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

(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 (PubChem CID 6237629) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6237629
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name(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
SMILESO=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)/C(=C/c2cccnc2)S1
InChIInChI=1S/C24H18N4O2S/c29-23-26-24(22(31-23)13-16-7-6-12-25-15-16)28-20(18-10-4-5-11-21(18)30-24)14-19(27-28)17-8-2-1-3-9-17/h1-13,15,20H,14H2,(H,26,29)/b22-13-
InChIKeyMKYKGTUYIKLERV-XKZIYDEJSA-N
XLogP4.78
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)/C(=C/c2cccnc2)S1.
What is the InChIKey of (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?
The InChIKey is MKYKGTUYIKLERV-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H18N4O2S/c29-23-26-24(22(31-23)13-16-7-6-12-25-15-16)28-20(18-10-4-5-11-21(18)30-24)14-19(27-28)17-8-2-1-3-9-17/h1-13,15,20H,14H2,(H,26,29)/b22-13-.
What are the key properties of (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?
(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 has a molecular weight of 426.50 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6237629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).