2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

C18H17N3O8S — CID 4118392

IUPAC2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(C2NC(C(=O)O)CS2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O8S/c1-2-28-16-7-10(17-19-12(9-30-17)18(22)23)3-5-15(16)29-14-6-4-11(20(24)25)8-13(14)21(26)27/h3-8,12,17,19H,2,9H2,1H3,(H,22,23)
InChIKeyWNLAQWLQGDAFBH-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.48
Rot. Bonds8

About 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 4118392) has the molecular formula C18H17N3O8S and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID4118392
Molecular FormulaC18H17N3O8S
Molecular Weight435.41 g/mol
Exact Mass435.07
IUPAC Name2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(C2NC(C(=O)O)CS2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O8S/c1-2-28-16-7-10(17-19-12(9-30-17)18(22)23)3-5-15(16)29-14-6-4-11(20(24)25)8-13(14)21(26)27/h3-8,12,17,19H,2,9H2,1H3,(H,22,23)
InChIKeyWNLAQWLQGDAFBH-UHFFFAOYSA-N
XLogP3.48
TPSA154.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651093
(2R,4S)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280010
(2R,4R)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280005
(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 671609
(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651099
(2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 29091895
2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3753643
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 5066152
(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817643
ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000641

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (CID 4118392) is 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is CCOc1cc(C2NC(C(=O)O)CS2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WNLAQWLQGDAFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8S/c1-2-28-16-7-10(17-19-12(9-30-17)18(22)23)3-5-15(16)29-14-6-4-11(20(24)25)8-13(14)21(26)27/h3-8,12,17,19H,2,9H2,1H3,(H,22,23).
What are the key properties of 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 435.41 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 4118392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).