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

C25H17BrN4O4S — CID 6125057

IUPAC(5'Z)-9-bromo-5'-[(3-nitrophenyl)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(=C/c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C25H17BrN4O4S/c26-17-9-10-22-19(13-17)21-14-20(16-6-2-1-3-7-16)28-29(21)25(34-22)23(35-24(31)27-25)12-15-5-4-8-18(11-15)30(32)33/h1-13,21H,14H2,(H,27,31)/b23-12-
InChIKeyRCAFAKOWHZHLQX-FMCGGJTJSA-N
MW549.41 g/mol
LogP6.05
Rot. Bonds3

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

(5'Z)-9-bromo-5'-[(3-nitrophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6125057) has the molecular formula C25H17BrN4O4S and a molecular weight of 549.41 g/mol. Its IUPAC name is (5'Z)-9-bromo-5'-[(3-nitrophenyl)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'-[(3-nitrophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID6125057
Molecular FormulaC25H17BrN4O4S
Molecular Weight549.41 g/mol
Exact Mass548.02
IUPAC Name(5'Z)-9-bromo-5'-[(3-nitrophenyl)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(=C/c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C25H17BrN4O4S/c26-17-9-10-22-19(13-17)21-14-20(16-6-2-1-3-7-16)28-29(21)25(34-22)23(35-24(31)27-25)12-15-5-4-8-18(11-15)30(32)33/h1-13,21H,14H2,(H,27,31)/b23-12-
InChIKeyRCAFAKOWHZHLQX-FMCGGJTJSA-N
XLogP6.05
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5'Z)-9-bromo-5'-[(3-nitrophenyl)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'-[(3-nitrophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6125057) is (5'Z)-9-bromo-5'-[(3-nitrophenyl)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'-[(3-nitrophenyl)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'-[(3-nitrophenyl)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(=C/c2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of (5'Z)-9-bromo-5'-[(3-nitrophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is RCAFAKOWHZHLQX-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H17BrN4O4S/c26-17-9-10-22-19(13-17)21-14-20(16-6-2-1-3-7-16)28-29(21)25(34-22)23(35-24(31)27-25)12-15-5-4-8-18(11-15)30(32)33/h1-13,21H,14H2,(H,27,31)/b23-12-.
What are the key properties of (5'Z)-9-bromo-5'-[(3-nitrophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-9-bromo-5'-[(3-nitrophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 549.41 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-9-bromo-5'-[(3-nitrophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6125057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).