(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one

C16H18N2O3S — CID 98173240

IUPAC(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H18N2O3S/c19-15-9-22-16(12-3-1-2-4-13(12)18(20)21)17(15)14-8-10-5-6-11(14)7-10/h1-4,10-11,14,16H,5-9H2/t10-,11-,14+,16+/m0/s1
InChIKeyPJGLHLDSXDQZDA-FNNPODNZSA-N
MW318.40 g/mol
LogP3.36
Rot. Bonds3

About (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one

(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 98173240) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID98173240
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H18N2O3S/c19-15-9-22-16(12-3-1-2-4-13(12)18(20)21)17(15)14-8-10-5-6-11(14)7-10/h1-4,10-11,14,16H,5-9H2/t10-,11-,14+,16+/m0/s1
InChIKeyPJGLHLDSXDQZDA-FNNPODNZSA-N
XLogP3.36
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 98142772
3-(2-bicyclo[2.2.1]heptanyl)-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 13304120
3-(4,6-dimethylpyrimidin-2-yl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 134105118
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 155538785
3-(2-morpholin-4-ylethyl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 127049589
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 98134363
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2902564
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)acetamide
CID 976012
(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
CID 10513686
(1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one
CID 134834955

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one (CID 98173240) is (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one is O=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is PJGLHLDSXDQZDA-FNNPODNZSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15-9-22-16(12-3-1-2-4-13(12)18(20)21)17(15)14-8-10-5-6-11(14)7-10/h1-4,10-11,14,16H,5-9H2/t10-,11-,14+,16+/m0/s1.
What are the key properties of (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one?
(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 98173240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).