methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate

C11H11N3O6S — CID 13162384

IUPACmethyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O6S/c1-20-11(15)10-5-21-6-12(10)8-3-2-7(13(16)17)4-9(8)14(18)19/h2-4,10H,5-6H2,1H3
InChIKeyJHBXYAFQTHKOEJ-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.56
Rot. Bonds4

About methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate

methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 13162384) has the molecular formula C11H11N3O6S and a molecular weight of 313.29 g/mol. Its IUPAC name is methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID13162384
Molecular FormulaC11H11N3O6S
Molecular Weight313.29 g/mol
Exact Mass313.04
IUPAC Namemethyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O6S/c1-20-11(15)10-5-21-6-12(10)8-3-2-7(13(16)17)4-9(8)14(18)19/h2-4,10H,5-6H2,1H3
InChIKeyJHBXYAFQTHKOEJ-UHFFFAOYSA-N
XLogP1.56
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 57370322
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10925945
3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359327
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486
dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate
CID 44887974
methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
CID 20651268
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
(2R)-1-(2,4-dinitrophenyl)-2-methylpiperazine
CID 94546231

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate (CID 13162384) is methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is JHBXYAFQTHKOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O6S/c1-20-11(15)10-5-21-6-12(10)8-3-2-7(13(16)17)4-9(8)14(18)19/h2-4,10H,5-6H2,1H3.
What are the key properties of methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate?
methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 313.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 13162384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).