3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid

C11H12N2O4S2 — CID 43358194

IUPAC3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid
SMILESO=C(CCN1CCSC1=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C11H12N2O4S2/c14-8(1-3-13-4-6-19-11(13)17)12-7-2-5-18-9(7)10(15)16/h2,5H,1,3-4,6H2,(H,12,14)(H,15,16)
InChIKeySVOUBHADAGBPSK-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.94
Rot. Bonds5

About 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid

3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid (PubChem CID 43358194) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid
PubChem CID43358194
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid
SMILESO=C(CCN1CCSC1=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C11H12N2O4S2/c14-8(1-3-13-4-6-19-11(13)17)12-7-2-5-18-9(7)10(15)16/h2,5H,1,3-4,6H2,(H,12,14)(H,15,16)
InChIKeySVOUBHADAGBPSK-UHFFFAOYSA-N
XLogP1.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
CID 61406074
N-(2-methoxyphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093399
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093579
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N-[4-(hydroxymethyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 64795223
N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 47120394
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679
N-[2-(difluoromethoxy)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093501
N-(3,5-difluorophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18102547
N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 9243763
N-(3-chlorophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17487300
N-[4-(dimethylsulfamoyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093524

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid (CID 43358194) is 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid is O=C(CCN1CCSC1=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is SVOUBHADAGBPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c14-8(1-3-13-4-6-19-11(13)17)12-7-2-5-18-9(7)10(15)16/h2,5H,1,3-4,6H2,(H,12,14)(H,15,16).
What are the key properties of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid?
3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43358194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).