(5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C36H33N3O4S — CID 18865464

IUPAC(5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C23Oc2ccccc2C2CC(c4ccccc4)=NN23)ccc1OCC(C)C
InChIInChI=1S/C36H33N3O4S/c1-24(2)23-42-32-19-18-25(20-33(32)41-3)21-34-36(38(35(40)44-34)27-14-8-5-9-15-27)39-30(28-16-10-11-17-31(28)43-36)22-29(37-39)26-12-6-4-7-13-26/h4-21,24,30H,22-23H2,1-3H3/b34-21-
InChIKeyLEQQOMCEBBNARD-ZXSNDDASSA-N
MW603.74 g/mol
LogP8.34
Rot. Bonds7

About (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865464) has the molecular formula C36H33N3O4S and a molecular weight of 603.74 g/mol. Its IUPAC name is (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name(5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID18865464
Molecular FormulaC36H33N3O4S
Molecular Weight603.74 g/mol
Exact Mass603.22
IUPAC Name(5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C23Oc2ccccc2C2CC(c4ccccc4)=NN23)ccc1OCC(C)C
InChIInChI=1S/C36H33N3O4S/c1-24(2)23-42-32-19-18-25(20-33(32)41-3)21-34-36(38(35(40)44-34)27-14-8-5-9-15-27)39-30(28-16-10-11-17-31(28)43-36)22-29(37-39)26-12-6-4-7-13-26/h4-21,24,30H,22-23H2,1-3H3/b34-21-
InChIKeyLEQQOMCEBBNARD-ZXSNDDASSA-N
XLogP8.34
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865464) is (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is COc1cc(/C=C2\SC(=O)N(c3ccccc3)C23Oc2ccccc2C2CC(c4ccccc4)=NN23)ccc1OCC(C)C.
What is the InChIKey of (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is LEQQOMCEBBNARD-ZXSNDDASSA-N. The full InChI is InChI=1S/C36H33N3O4S/c1-24(2)23-42-32-19-18-25(20-33(32)41-3)21-34-36(38(35(40)44-34)27-14-8-5-9-15-27)39-30(28-16-10-11-17-31(28)43-36)22-29(37-39)26-12-6-4-7-13-26/h4-21,24,30H,22-23H2,1-3H3/b34-21-.
What are the key properties of (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 603.74 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 18865464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).