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

C40H29BrClN5O2S — CID 3445054

IUPAC9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1
InChIInChI=1S/C40H29BrClN5O2S/c41-29-15-20-37-32(22-29)36-24-34(27-13-16-30(42)17-14-27)45-47(36)40(49-37)38(50-39(48)43-40)21-25-11-18-31(19-12-25)46-35(28-9-5-2-6-10-28)23-33(44-46)26-7-3-1-4-8-26/h1-22,35-36H,23-24H2,(H,43,48)
InChIKeyLKIPDBLOPUYGAK-UHFFFAOYSA-N
MW759.13 g/mol
LogP10.15
Rot. Bonds5

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

9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 3445054) has the molecular formula C40H29BrClN5O2S and a molecular weight of 759.13 g/mol. Its IUPAC name is 9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID3445054
Molecular FormulaC40H29BrClN5O2S
Molecular Weight759.13 g/mol
Exact Mass757.09
IUPAC Name9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1
InChIInChI=1S/C40H29BrClN5O2S/c41-29-15-20-37-32(22-29)36-24-34(27-13-16-30(42)17-14-27)45-47(36)40(49-37)38(50-39(48)43-40)21-25-11-18-31(19-12-25)46-35(28-9-5-2-6-10-28)23-33(44-46)26-7-3-1-4-8-26/h1-22,35-36H,23-24H2,(H,43,48)
InChIKeyLKIPDBLOPUYGAK-UHFFFAOYSA-N
XLogP10.15
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.13
LogP ≤ 510.15
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-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of 9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 3445054) is 9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for 9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for 9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1.
What is the InChIKey of 9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is LKIPDBLOPUYGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29BrClN5O2S/c41-29-15-20-37-32(22-29)36-24-34(27-13-16-30(42)17-14-27)45-47(36)40(49-37)38(50-39(48)43-40)21-25-11-18-31(19-12-25)46-35(28-9-5-2-6-10-28)23-33(44-46)26-7-3-1-4-8-26/h1-22,35-36H,23-24H2,(H,43,48).
What are the key properties of 9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 759.13 g/mol, XLogP of 10.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(4-chlorophenyl)-5'-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 3445054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).