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

C18H14N4O4S — CID 7274352

IUPAC(5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1N[C@@]2(CS1)Oc1ccc([N+](=O)[O-])cc1[C@@H]1CC(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)/t15-,18+/m0/s1
InChIKeyKYHORIBEIFAIAF-MAUKXSAKSA-N
MW382.40 g/mol
LogP3.25
Rot. Bonds2

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

(5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 7274352) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is (5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name(5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID7274352
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name(5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1N[C@@]2(CS1)Oc1ccc([N+](=O)[O-])cc1[C@@H]1CC(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)/t15-,18+/m0/s1
InChIKeyKYHORIBEIFAIAF-MAUKXSAKSA-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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Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of (5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 7274352) is (5R,10bS)-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 (5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for (5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1N[C@@]2(CS1)Oc1ccc([N+](=O)[O-])cc1[C@@H]1CC(c3ccccc3)=NN12.
What is the InChIKey of (5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is KYHORIBEIFAIAF-MAUKXSAKSA-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)/t15-,18+/m0/s1.
What are the key properties of (5R,10bS)-9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5R,10bS)-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 (5R,10bS)-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 7274352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).