3-methyl-1,2-thiazole-5-carbaldehyde

C5H5NOS — CID 14578597

IUPAC3-methyl-1,2-thiazole-5-carbaldehyde
SMILESCc1cc(C=O)sn1
InChIInChI=1S/C5H5NOS/c1-4-2-5(3-7)8-6-4/h2-3H,1H3
InChIKeyJDFGXGKKMJLLLD-UHFFFAOYSA-N
MW127.17 g/mol
LogP1.26
Rot. Bonds1

About 3-methyl-1,2-thiazole-5-carbaldehyde

3-methyl-1,2-thiazole-5-carbaldehyde (PubChem CID 14578597) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is 3-methyl-1,2-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1,2-thiazole-5-carbaldehyde
PubChem CID14578597
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Name3-methyl-1,2-thiazole-5-carbaldehyde
SMILESCc1cc(C=O)sn1
InChIInChI=1S/C5H5NOS/c1-4-2-5(3-7)8-6-4/h2-3H,1H3
InChIKeyJDFGXGKKMJLLLD-UHFFFAOYSA-N
XLogP1.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-thiazole-5-carbaldehyde?
The IUPAC name of 3-methyl-1,2-thiazole-5-carbaldehyde (CID 14578597) is 3-methyl-1,2-thiazole-5-carbaldehyde.
What is the SMILES notation for 3-methyl-1,2-thiazole-5-carbaldehyde?
The canonical SMILES for 3-methyl-1,2-thiazole-5-carbaldehyde is Cc1cc(C=O)sn1.
What is the InChIKey of 3-methyl-1,2-thiazole-5-carbaldehyde?
The InChIKey is JDFGXGKKMJLLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS/c1-4-2-5(3-7)8-6-4/h2-3H,1H3.
What are the key properties of 3-methyl-1,2-thiazole-5-carbaldehyde?
3-methyl-1,2-thiazole-5-carbaldehyde has a molecular weight of 127.17 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-thiazole-5-carbaldehyde is sourced from PubChem (CID 14578597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).