2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C11H12N2O5S2 — CID 63790786

IUPAC2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5S2/c1-2-8-12(7(5-20-8)11(15)16)10(14)6-3-9(13(17)18)19-4-6/h3-4,7-8H,2,5H2,1H3,(H,15,16)
InChIKeyASHLTXKSUWAYBT-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.03
Rot. Bonds4

About 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790786) has the molecular formula C11H12N2O5S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790786
Molecular FormulaC11H12N2O5S2
Molecular Weight316.36 g/mol
Exact Mass316.02
IUPAC Name2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5S2/c1-2-8-12(7(5-20-8)11(15)16)10(14)6-3-9(13(17)18)19-4-6/h3-4,7-8H,2,5H2,1H3,(H,15,16)
InChIKeyASHLTXKSUWAYBT-UHFFFAOYSA-N
XLogP2.03
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.03
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

2-ethyl-3-(5-iodothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 79685551
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792890
2-ethyl-3-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63793079
2-ethyl-3-(4-fluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792343
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 75392765
2-ethyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792553
1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432774
2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 63790459
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064143

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 63790786) is 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ASHLTXKSUWAYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S2/c1-2-8-12(7(5-20-8)11(15)16)10(14)6-3-9(13(17)18)19-4-6/h3-4,7-8H,2,5H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).