9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C40H30BrN5O2S — CID 3445053

IUPAC9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1
InChIInChI=1S/C40H30BrN5O2S/c41-30-18-21-37-32(23-30)36-25-34(28-12-6-2-7-13-28)44-46(36)40(48-37)38(49-39(47)42-40)22-26-16-19-31(20-17-26)45-35(29-14-8-3-9-15-29)24-33(43-45)27-10-4-1-5-11-27/h1-23,35-36H,24-25H2,(H,42,47)
InChIKeyLWERDCLKVONLHQ-UHFFFAOYSA-N
MW724.68 g/mol
LogP9.50
Rot. Bonds5

About 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 3445053) has the molecular formula C40H30BrN5O2S and a molecular weight of 724.68 g/mol. Its IUPAC name is 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID3445053
Molecular FormulaC40H30BrN5O2S
Molecular Weight724.68 g/mol
Exact Mass723.13
IUPAC Name9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1
InChIInChI=1S/C40H30BrN5O2S/c41-30-18-21-37-32(23-30)36-25-34(28-12-6-2-7-13-28)44-46(36)40(48-37)38(49-39(47)42-40)22-26-16-19-31(20-17-26)45-35(29-14-8-3-9-15-29)24-33(43-45)27-10-4-1-5-11-27/h1-23,35-36H,24-25H2,(H,42,47)
InChIKeyLWERDCLKVONLHQ-UHFFFAOYSA-N
XLogP9.50
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.68
LogP ≤ 59.50
H-Bond Donors ≤ 51
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 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 3445053) is 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1.
What is the InChIKey of 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is LWERDCLKVONLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30BrN5O2S/c41-30-18-21-37-32(23-30)36-25-34(28-12-6-2-7-13-28)44-46(36)40(48-37)38(49-39(47)42-40)22-26-16-19-31(20-17-26)45-35(29-14-8-3-9-15-29)24-33(43-45)27-10-4-1-5-11-27/h1-23,35-36H,24-25H2,(H,42,47).
What are the key properties of 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 724.68 g/mol, XLogP of 9.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 3445053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).