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

C29H20N4O5S — CID 6196608

IUPAC(5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]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/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIInChI=1S/C29H20N4O5S/c34-28-30-29(27(39-28)16-21-13-14-25(37-21)19-9-6-10-20(15-19)33(35)36)32-24(22-11-4-5-12-26(22)38-29)17-23(31-32)18-7-2-1-3-8-18/h1-16,24H,17H2,(H,30,34)/b27-16-
InChIKeyHZDCAODIDMSCSA-YUMHPJSZSA-N
MW536.57 g/mol
LogP6.55
Rot. Bonds4

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

(5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6196608) has the molecular formula C29H20N4O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is (5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]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'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID6196608
Molecular FormulaC29H20N4O5S
Molecular Weight536.57 g/mol
Exact Mass536.12
IUPAC Name(5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]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/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIInChI=1S/C29H20N4O5S/c34-28-30-29(27(39-28)16-21-13-14-25(37-21)19-9-6-10-20(15-19)33(35)36)32-24(22-11-4-5-12-26(22)38-29)17-23(31-32)18-7-2-1-3-8-18/h1-16,24H,17H2,(H,30,34)/b27-16-
InChIKeyHZDCAODIDMSCSA-YUMHPJSZSA-N
XLogP6.55
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.55
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'-[[5-(3-nitrophenyl)furan-2-yl]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'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6196608) is (5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]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'-[[5-(3-nitrophenyl)furan-2-yl]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'-[[5-(3-nitrophenyl)furan-2-yl]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/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1.
What is the InChIKey of (5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is HZDCAODIDMSCSA-YUMHPJSZSA-N. The full InChI is InChI=1S/C29H20N4O5S/c34-28-30-29(27(39-28)16-21-13-14-25(37-21)19-9-6-10-20(15-19)33(35)36)32-24(22-11-4-5-12-26(22)38-29)17-23(31-32)18-7-2-1-3-8-18/h1-16,24H,17H2,(H,30,34)/b27-16-.
What are the key properties of (5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 536.57 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6196608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).