ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate

C12H14N2O4S — CID 98000702

IUPACethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](c2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C12H14N2O4S/c1-2-18-12(15)9-7-19-11(13-9)8-5-3-4-6-10(8)14(16)17/h3-6,9,11,13H,2,7H2,1H3/t9-,11-/m0/s1
InChIKeyYTOUCUNGCSGZFG-ONGXEEELSA-N
MW282.32 g/mol
LogP1.86
Rot. Bonds4

About ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate

ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 98000702) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID98000702
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Nameethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](c2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C12H14N2O4S/c1-2-18-12(15)9-7-19-11(13-9)8-5-3-4-6-10(8)14(16)17/h3-6,9,11,13H,2,7H2,1H3/t9-,11-/m0/s1
InChIKeyYTOUCUNGCSGZFG-ONGXEEELSA-N
XLogP1.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000641
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
ethyl (4R)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 12748111
ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475439
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
2-(2-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2732724
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate
CID 10222761
4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate
CID 10982047
2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 4226691
4-(2-nitrophenyl)-1,3-thiazolidine-2-carboxylic acid
CID 71651869
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate (CID 98000702) is ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@@H]1CS[C@@H](c2ccccc2[N+](=O)[O-])N1.
What is the InChIKey of ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is YTOUCUNGCSGZFG-ONGXEEELSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-18-12(15)9-7-19-11(13-9)8-5-3-4-6-10(8)14(16)17/h3-6,9,11,13H,2,7H2,1H3/t9-,11-/m0/s1.
What are the key properties of ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 282.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 98000702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).