2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C20H18N4O6S — CID 4913545

IUPAC2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESCOc1ccc(C2=NN3C(C2)c2cc([N+](=O)[O-])ccc2OC32CSC(=O)N2)cc1OC
InChIInChI=1S/C20H18N4O6S/c1-28-17-5-3-11(7-18(17)29-2)14-9-15-13-8-12(24(26)27)4-6-16(13)30-20(23(15)22-14)10-31-19(25)21-20/h3-8,15H,9-10H2,1-2H3,(H,21,25)
InChIKeyWFDBUFCDVRPJEF-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.27
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 4913545) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID4913545
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESCOc1ccc(C2=NN3C(C2)c2cc([N+](=O)[O-])ccc2OC32CSC(=O)N2)cc1OC
InChIInChI=1S/C20H18N4O6S/c1-28-17-5-3-11(7-18(17)29-2)14-9-15-13-8-12(24(26)27)4-6-16(13)30-20(23(15)22-14)10-31-19(25)21-20/h3-8,15H,9-10H2,1-2H3,(H,21,25)
InChIKeyWFDBUFCDVRPJEF-UHFFFAOYSA-N
XLogP3.27
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 4913545) is 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is COc1ccc(C2=NN3C(C2)c2cc([N+](=O)[O-])ccc2OC32CSC(=O)N2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is WFDBUFCDVRPJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-28-17-5-3-11(7-18(17)29-2)14-9-15-13-8-12(24(26)27)4-6-16(13)30-20(23(15)22-14)10-31-19(25)21-20/h3-8,15H,9-10H2,1-2H3,(H,21,25).
What are the key properties of 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 442.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 4913545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).