1,3-thiazole-5-carbaldehyde

C8H6N2O2S2 — CID 87227237

IUPAC1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cncs1.O=Cc1cncs1
InChIInChI=1S/2C4H3NOS/c2*6-2-4-1-5-3-7-4/h2*1-3H
InChIKeyIUWSEQAMCKCAGR-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.91
Rot. Bonds2

About 1,3-thiazole-5-carbaldehyde

1,3-thiazole-5-carbaldehyde (PubChem CID 87227237) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name1,3-thiazole-5-carbaldehyde
PubChem CID87227237
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC Name1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cncs1.O=Cc1cncs1
InChIInChI=1S/2C4H3NOS/c2*6-2-4-1-5-3-7-4/h2*1-3H
InChIKeyIUWSEQAMCKCAGR-UHFFFAOYSA-N
XLogP1.91
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole-5-carbaldehyde?
The IUPAC name of 1,3-thiazole-5-carbaldehyde (CID 87227237) is 1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 1,3-thiazole-5-carbaldehyde is O=Cc1cncs1.O=Cc1cncs1.
What is the InChIKey of 1,3-thiazole-5-carbaldehyde?
The InChIKey is IUWSEQAMCKCAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H3NOS/c2*6-2-4-1-5-3-7-4/h2*1-3H.
What are the key properties of 1,3-thiazole-5-carbaldehyde?
1,3-thiazole-5-carbaldehyde has a molecular weight of 226.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 87227237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).