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

C16H18N2O3S — CID 98142772

IUPAC(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H18N2O3S/c19-15-9-22-16(12-2-1-3-13(8-12)18(20)21)17(15)14-7-10-4-5-11(14)6-10/h1-3,8,10-11,14,16H,4-7,9H2/t10-,11-,14-,16+/m1/s1
InChIKeyASXTUVFJHPBHEQ-JDOCFBBISA-N
MW318.40 g/mol
LogP3.36
Rot. Bonds3

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

(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 98142772) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID98142772
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H18N2O3S/c19-15-9-22-16(12-2-1-3-13(8-12)18(20)21)17(15)14-7-10-4-5-11(14)6-10/h1-3,8,10-11,14,16H,4-7,9H2/t10-,11-,14-,16+/m1/s1
InChIKeyASXTUVFJHPBHEQ-JDOCFBBISA-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

(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 98173240
3-(2-bicyclo[2.2.1]heptanyl)-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 13304120
3-(4-bromophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 15992471
3-(3-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3422181
3-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 127049590
(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6937476
3-(3-fluoro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228860
3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4596324
(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7335199
3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 53473739
(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 6968997
2-(4-chlorophenyl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 25023321

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 98142772) is (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is ASXTUVFJHPBHEQ-JDOCFBBISA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15-9-22-16(12-2-1-3-13(8-12)18(20)21)17(15)14-7-10-4-5-11(14)6-10/h1-3,8,10-11,14,16H,4-7,9H2/t10-,11-,14-,16+/m1/s1.
What are the key properties of (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-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 (2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 98142772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).