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

C12H14N2O4S — CID 98000641

IUPACethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C12H14N2O4S/c1-2-18-12(15)10-7-19-11(13-10)8-4-3-5-9(6-8)14(16)17/h3-6,10-11,13H,2,7H2,1H3/t10-,11+/m1/s1
InChIKeyWEOYSEACMSRQOC-MNOVXSKESA-N
MW282.32 g/mol
LogP1.86
Rot. Bonds4

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

ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 98000641) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID98000641
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Nameethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C12H14N2O4S/c1-2-18-12(15)10-7-19-11(13-10)8-4-3-5-9(6-8)14(16)17/h3-6,10-11,13H,2,7H2,1H3/t10-,11+/m1/s1
InChIKeyWEOYSEACMSRQOC-MNOVXSKESA-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 (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000702
ethyl (4R)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 12748111
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 97182765
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 4118392
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
CID 139068029
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 671609
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate (CID 98000641) is ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is WEOYSEACMSRQOC-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-18-12(15)10-7-19-11(13-10)8-4-3-5-9(6-8)14(16)17/h3-6,10-11,13H,2,7H2,1H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
ethyl (2S,4S)-2-(3-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,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 98000641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).