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

C32H23ClN4O5S — CID 6121515

IUPAC(5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)S1
InChIInChI=1S/C32H23ClN4O5S/c33-25-12-6-4-10-21(25)19-41-28-15-14-23(37(39)40)16-22(28)17-30-32(34-31(38)43-30)36-27(24-11-5-7-13-29(24)42-32)18-26(35-36)20-8-2-1-3-9-20/h1-17,27H,18-19H2,(H,34,38)/b30-17-
InChIKeyOOSRETDKXSKQSQ-LQNQUEJISA-N
MW611.08 g/mol
LogP7.52
Rot. Bonds6

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

(5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6121515) has the molecular formula C32H23ClN4O5S and a molecular weight of 611.08 g/mol. Its IUPAC name is (5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-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)-5'-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID6121515
Molecular FormulaC32H23ClN4O5S
Molecular Weight611.08 g/mol
Exact Mass610.11
IUPAC Name(5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)S1
InChIInChI=1S/C32H23ClN4O5S/c33-25-12-6-4-10-21(25)19-41-28-15-14-23(37(39)40)16-22(28)17-30-32(34-31(38)43-30)36-27(24-11-5-7-13-29(24)42-32)18-26(35-36)20-8-2-1-3-9-20/h1-17,27H,18-19H2,(H,34,38)/b30-17-
InChIKeyOOSRETDKXSKQSQ-LQNQUEJISA-N
XLogP7.52
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.08
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5'-[[2-[(2-chlorophenyl)methoxy]-5-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)-5'-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6121515) is (5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-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)-5'-[[2-[(2-chlorophenyl)methoxy]-5-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)-5'-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)S1.
What is the InChIKey of (5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is OOSRETDKXSKQSQ-LQNQUEJISA-N. The full InChI is InChI=1S/C32H23ClN4O5S/c33-25-12-6-4-10-21(25)19-41-28-15-14-23(37(39)40)16-22(28)17-30-32(34-31(38)43-30)36-27(24-11-5-7-13-29(24)42-32)18-26(35-36)20-8-2-1-3-9-20/h1-17,27H,18-19H2,(H,34,38)/b30-17-.
What are the key properties of (5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-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 611.08 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-5'-[[2-[(2-chlorophenyl)methoxy]-5-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 6121515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).