(2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one

C17H16N2O4S — CID 747126

IUPAC(2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2ccccc2)N1C[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O4S/c20-15(12-6-8-14(9-7-12)19(22)23)10-18-16(21)11-24-17(18)13-4-2-1-3-5-13/h1-9,15,17,20H,10-11H2/t15-,17-/m0/s1
InChIKeyMGXILCXZIMQAAN-RDJZCZTQSA-N
MW344.39 g/mol
LogP2.90
Rot. Bonds5

About (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one

(2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 747126) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID747126
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2ccccc2)N1C[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O4S/c20-15(12-6-8-14(9-7-12)19(22)23)10-18-16(21)11-24-17(18)13-4-2-1-3-5-13/h1-9,15,17,20H,10-11H2/t15-,17-/m0/s1
InChIKeyMGXILCXZIMQAAN-RDJZCZTQSA-N
XLogP2.90
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

3-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one
CID 2828174
[2-Hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
CID 2930564
3-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one
CID 2828154
4-Thiazolidinone, 3-(2-(4-hydroxy-4-phenyl-1-piperidinyl)ethyl)-2-(4-nitrophenyl)-
CID 3075456
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide
CID 71746064
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetamide
CID 71746801
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-[2-[2-[2-[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoethyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]acetamide
CID 71746802
2-[(2E)-4-Methyl-2-(phenylimino)-2,3-dihydro-1,3-thiazol-3-YL]-1-(4-nitrophenyl)ethan-1-OL
CID 5205658
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 25055662
(5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione
CID 71477670
Benzyl [2-(ethenyloxy)ethyl][2-hydroxy-2-(4-nitro-phenyl)ethyl]carbamodithioate
CID 129770874
Propyl [2-(ethenyloxy)ethyl][2-hydroxy-2-(4-nitro-phenyl)ethyl]carbamodithioate
CID 129770937

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one (CID 747126) is (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one is O=C1CS[C@@H](c2ccccc2)N1C[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one?
The InChIKey is MGXILCXZIMQAAN-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-15(12-6-8-14(9-7-12)19(22)23)10-18-16(21)11-24-17(18)13-4-2-1-3-5-13/h1-9,15,17,20H,10-11H2/t15-,17-/m0/s1.
What are the key properties of (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one?
(2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 344.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 747126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).