(5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C26H20BrN3O3S — CID 6125058

IUPAC(5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESCOc1ccc(/C=C2\SC(=O)NC23Oc2ccc(Br)cc2C2CC(c4ccccc4)=NN23)cc1
InChIInChI=1S/C26H20BrN3O3S/c1-32-19-10-7-16(8-11-19)13-24-26(28-25(31)34-24)30-22(20-14-18(27)9-12-23(20)33-26)15-21(29-30)17-5-3-2-4-6-17/h2-14,22H,15H2,1H3,(H,28,31)/b24-13-
InChIKeyIMFRIZHNLPNRGI-CFRMEGHHSA-N
MW534.44 g/mol
LogP6.15
Rot. Bonds3

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

(5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6125058) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is (5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name(5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID6125058
Molecular FormulaC26H20BrN3O3S
Molecular Weight534.44 g/mol
Exact Mass533.04
IUPAC Name(5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESCOc1ccc(/C=C2\SC(=O)NC23Oc2ccc(Br)cc2C2CC(c4ccccc4)=NN23)cc1
InChIInChI=1S/C26H20BrN3O3S/c1-32-19-10-7-16(8-11-19)13-24-26(28-25(31)34-24)30-22(20-14-18(27)9-12-23(20)33-26)15-21(29-30)17-5-3-2-4-6-17/h2-14,22H,15H2,1H3,(H,28,31)/b24-13-
InChIKeyIMFRIZHNLPNRGI-CFRMEGHHSA-N
XLogP6.15
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 56.15
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)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of (5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6125058) is (5'Z)-9-bromo-5'-[(4-methoxyphenyl)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 (5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for (5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is COc1ccc(/C=C2\SC(=O)NC23Oc2ccc(Br)cc2C2CC(c4ccccc4)=NN23)cc1.
What is the InChIKey of (5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is IMFRIZHNLPNRGI-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c1-32-19-10-7-16(8-11-19)13-24-26(28-25(31)34-24)30-22(20-14-18(27)9-12-23(20)33-26)15-21(29-30)17-5-3-2-4-6-17/h2-14,22H,15H2,1H3,(H,28,31)/b24-13-.
What are the key properties of (5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 534.44 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-9-bromo-5'-[(4-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6125058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).