3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

C12H14N2O6S — CID 63792748

IUPAC3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H14N2O6S/c1-2-3-10-13(7(6-21-10)12(16)17)11(15)8-4-5-9(20-8)14(18)19/h4-5,7,10H,2-3,6H2,1H3,(H,16,17)
InChIKeyBYHTVGLOHQSRLL-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.96
Rot. Bonds5

About 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792748) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792748
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H14N2O6S/c1-2-3-10-13(7(6-21-10)12(16)17)11(15)8-4-5-9(20-8)14(18)19/h4-5,7,10H,2-3,6H2,1H3,(H,16,17)
InChIKeyBYHTVGLOHQSRLL-UHFFFAOYSA-N
XLogP1.96
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.96
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'}

Analyze 3-(5-nitrofuran-2-carbonyl)-2-propyl-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

3-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792926
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
3-(3-methylfuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 55237071
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
3-(3,4-difluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791881
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792222
3-(3-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 82810538
3-(3-chlorothiophene-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 80644761
3-(4-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107670804
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63792748) is 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BYHTVGLOHQSRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-2-3-10-13(7(6-21-10)12(16)17)11(15)8-4-5-9(20-8)14(18)19/h4-5,7,10H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).