4-formyl-1,3-thiazol-2-olate

C4H2NO2S- — CID 5289512

IUPAC4-formyl-1,3-thiazol-2-olate
SMILESO=Cc1csc([O-])n1
InChIInChI=1S/C4H3NO2S/c6-1-3-2-8-4(7)5-3/h1-2H,(H,5,7)/p-1
InChIKeyZOCZPBZQSKHSOU-UHFFFAOYSA-M
MW128.13 g/mol
LogP0.03
Rot. Bonds1

About 4-formyl-1,3-thiazol-2-olate

4-formyl-1,3-thiazol-2-olate (PubChem CID 5289512) has the molecular formula C4H2NO2S- and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-formyl-1,3-thiazol-2-olate.

Molecular Properties

Compound Name4-formyl-1,3-thiazol-2-olate
PubChem CID5289512
Molecular FormulaC4H2NO2S-
Molecular Weight128.13 g/mol
Exact Mass127.98
IUPAC Name4-formyl-1,3-thiazol-2-olate
SMILESO=Cc1csc([O-])n1
InChIInChI=1S/C4H3NO2S/c6-1-3-2-8-4(7)5-3/h1-2H,(H,5,7)/p-1
InChIKeyZOCZPBZQSKHSOU-UHFFFAOYSA-M
XLogP0.03
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-1,3-thiazol-2-olate?
The IUPAC name of 4-formyl-1,3-thiazol-2-olate (CID 5289512) is 4-formyl-1,3-thiazol-2-olate.
What is the SMILES notation for 4-formyl-1,3-thiazol-2-olate?
The canonical SMILES for 4-formyl-1,3-thiazol-2-olate is O=Cc1csc([O-])n1.
What is the InChIKey of 4-formyl-1,3-thiazol-2-olate?
The InChIKey is ZOCZPBZQSKHSOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3NO2S/c6-1-3-2-8-4(7)5-3/h1-2H,(H,5,7)/p-1.
What are the key properties of 4-formyl-1,3-thiazol-2-olate?
4-formyl-1,3-thiazol-2-olate has a molecular weight of 128.13 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1,3-thiazol-2-olate is sourced from PubChem (CID 5289512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).