5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid

C8H8N2O4S — CID 61397426

IUPAC5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCSC2=O)on1
InChIInChI=1S/C8H8N2O4S/c11-7(12)6-3-5(14-9-6)4-10-1-2-15-8(10)13/h3H,1-2,4H2,(H,11,12)
InChIKeyLWTDRLJQQGFDME-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.04
Rot. Bonds3

About 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397426) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397426
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCSC2=O)on1
InChIInChI=1S/C8H8N2O4S/c11-7(12)6-3-5(14-9-6)4-10-1-2-15-8(10)13/h3H,1-2,4H2,(H,11,12)
InChIKeyLWTDRLJQQGFDME-UHFFFAOYSA-N
XLogP1.04
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-oxopiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397903
5-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 79937560
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 106670144
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 63003611
5-[(3-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397934
5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397337
3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 43649079
5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 79886767
5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 55117077
5-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 64590890
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 61397827

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397426) is 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CN2CCSC2=O)on1.
What is the InChIKey of 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is LWTDRLJQQGFDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c11-7(12)6-3-5(14-9-6)4-10-1-2-15-8(10)13/h3H,1-2,4H2,(H,11,12).
What are the key properties of 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 228.23 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).