4-propyl-1,3-thiazole-2-carbaldehyde

C7H9NOS — CID 45083847

IUPAC4-propyl-1,3-thiazole-2-carbaldehyde
SMILESCCCc1csc(C=O)n1
InChIInChI=1S/C7H9NOS/c1-2-3-6-5-10-7(4-9)8-6/h4-5H,2-3H2,1H3
InChIKeyDGKMEYOBTWLPJQ-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.91
Rot. Bonds3

About 4-propyl-1,3-thiazole-2-carbaldehyde

4-propyl-1,3-thiazole-2-carbaldehyde (PubChem CID 45083847) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 4-propyl-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-propyl-1,3-thiazole-2-carbaldehyde
PubChem CID45083847
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name4-propyl-1,3-thiazole-2-carbaldehyde
SMILESCCCc1csc(C=O)n1
InChIInChI=1S/C7H9NOS/c1-2-3-6-5-10-7(4-9)8-6/h4-5H,2-3H2,1H3
InChIKeyDGKMEYOBTWLPJQ-UHFFFAOYSA-N
XLogP1.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.91
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 4-propyl-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-propyl-1,3-thiazole-2-carbaldehyde (CID 45083847) is 4-propyl-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-propyl-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-propyl-1,3-thiazole-2-carbaldehyde is CCCc1csc(C=O)n1.
What is the InChIKey of 4-propyl-1,3-thiazole-2-carbaldehyde?
The InChIKey is DGKMEYOBTWLPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-2-3-6-5-10-7(4-9)8-6/h4-5H,2-3H2,1H3.
What are the key properties of 4-propyl-1,3-thiazole-2-carbaldehyde?
4-propyl-1,3-thiazole-2-carbaldehyde has a molecular weight of 155.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 45083847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).