9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C18H14N4O4S — CID 4913546

IUPAC9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(CS1)Oc1ccc([N+](=O)[O-])cc1C1CC(c3ccccc3)=NN12
InChIInChI=1S/C18H14N4O4S/c23-17-19-18(10-27-17)21-15(9-14(20-21)11-4-2-1-3-5-11)13-8-12(22(24)25)6-7-16(13)26-18/h1-8,15H,9-10H2,(H,19,23)
InChIKeyKYHORIBEIFAIAF-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.25
Rot. Bonds2

About 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 4913546) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID4913546
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(CS1)Oc1ccc([N+](=O)[O-])cc1C1CC(c3ccccc3)=NN12
InChIInChI=1S/C18H14N4O4S/c23-17-19-18(10-27-17)21-15(9-14(20-21)11-4-2-1-3-5-11)13-8-12(22(24)25)6-7-16(13)26-18/h1-8,15H,9-10H2,(H,19,23)
InChIKeyKYHORIBEIFAIAF-UHFFFAOYSA-N
XLogP3.25
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.25
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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Related Compounds

(5S,10bS)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 1540227
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 4476280
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 4486535
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 4710066
2-(3,4-dimethoxyphenyl)-9-nitro-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one
CID 4913545
14-phenylspiro[1,3-thiazolidine-4,6'-10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxaza perhydroine]-2-one
CID 5088420
5-({2-[(2-chlorophenyl)methoxy]-5-nitrophenyl}methylene)-14-phenylspiro[1,3-th iazolidine-4,6'-10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine]-2-one
CID 6121515
7-bromo-5-[(3-nitrophenyl)methylene]-14-phenylspiro[1,3-thiazolidine-4,6'-10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine]-2-one
CID 6125057
(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
(5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 6560002
(5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 7274352
(5R,10bR)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 7274353

Frequently Asked Questions

What is the IUPAC name of 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 4913546) is 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(CS1)Oc1ccc([N+](=O)[O-])cc1C1CC(c3ccccc3)=NN12.
What is the InChIKey of 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is KYHORIBEIFAIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c23-17-19-18(10-27-17)21-15(9-14(20-21)11-4-2-1-3-5-11)13-8-12(22(24)25)6-7-16(13)26-18/h1-8,15H,9-10H2,(H,19,23).
What are the key properties of 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 382.40 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 4913546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).