(2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one

C22H16N2O4S — CID 134956125

IUPAC(2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESO=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O4S/c25-19-15-5-1-4-8-18(15)29-20(13-9-11-14(12-10-13)24(27)28)22(19)16-6-2-3-7-17(16)23-21(22)26/h1-12,19-20,25H,(H,23,26)/t19-,20-,22+/m0/s1
InChIKeyOXISJKZMZPORKJ-JAXLGGSGSA-N
MW404.45 g/mol
LogP4.37
Rot. Bonds2

About (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one

(2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (PubChem CID 134956125) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.

Molecular Properties

Compound Name(2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
PubChem CID134956125
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name(2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESO=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O4S/c25-19-15-5-1-4-8-18(15)29-20(13-9-11-14(12-10-13)24(27)28)22(19)16-6-2-3-7-17(16)23-21(22)26/h1-12,19-20,25H,(H,23,26)/t19-,20-,22+/m0/s1
InChIKeyOXISJKZMZPORKJ-JAXLGGSGSA-N
XLogP4.37
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 132579085
(2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956124
(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956127
(2'S,3S,4'R)-6-chloro-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956129
(2'S,3S,4'R)-6'-chloro-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956130

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The IUPAC name of (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (CID 134956125) is (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.
What is the SMILES notation for (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The canonical SMILES for (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is O=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The InChIKey is OXISJKZMZPORKJ-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-19-15-5-1-4-8-18(15)29-20(13-9-11-14(12-10-13)24(27)28)22(19)16-6-2-3-7-17(16)23-21(22)26/h1-12,19-20,25H,(H,23,26)/t19-,20-,22+/m0/s1.
What are the key properties of (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
(2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one has a molecular weight of 404.45 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is sourced from PubChem (CID 134956125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).