3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate

C6H7N2O3S- — CID 135468895

IUPAC3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate
SMILESO=C([O-])CC/N=C1/NC(=O)CS1
InChIInChI=1S/C6H8N2O3S/c9-4-3-12-6(8-4)7-2-1-5(10)11/h1-3H2,(H,10,11)(H,7,8,9)/p-1
InChIKeyKJMVRLYBMMSINS-UHFFFAOYSA-M
MW187.20 g/mol
LogP-1.65
Rot. Bonds3

About 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate

3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate (PubChem CID 135468895) has the molecular formula C6H7N2O3S- and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate.

Molecular Properties

Compound Name3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate
PubChem CID135468895
Molecular FormulaC6H7N2O3S-
Molecular Weight187.20 g/mol
Exact Mass187.02
IUPAC Name3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate
SMILESO=C([O-])CC/N=C1/NC(=O)CS1
InChIInChI=1S/C6H8N2O3S/c9-4-3-12-6(8-4)7-2-1-5(10)11/h1-3H2,(H,10,11)(H,7,8,9)/p-1
InChIKeyKJMVRLYBMMSINS-UHFFFAOYSA-M
XLogP-1.65
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate?
The IUPAC name of 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate (CID 135468895) is 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate.
What is the SMILES notation for 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate?
The canonical SMILES for 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate is O=C([O-])CC/N=C1/NC(=O)CS1.
What is the InChIKey of 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate?
The InChIKey is KJMVRLYBMMSINS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O3S/c9-4-3-12-6(8-4)7-2-1-5(10)11/h1-3H2,(H,10,11)(H,7,8,9)/p-1.
What are the key properties of 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate?
3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate has a molecular weight of 187.20 g/mol, XLogP of -1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoate is sourced from PubChem (CID 135468895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).