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

C6H3NOS — CID 87782990

IUPAC4-ethynyl-1,3-thiazole-2-carbaldehyde
SMILESC#Cc1csc(C=O)n1
InChIInChI=1S/C6H3NOS/c1-2-5-4-9-6(3-8)7-5/h1,3-4H
InChIKeyUSIJRYJQSFSWSD-UHFFFAOYSA-N
MW137.16 g/mol
LogP0.94
Rot. Bonds1

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

4-ethynyl-1,3-thiazole-2-carbaldehyde (PubChem CID 87782990) has the molecular formula C6H3NOS and a molecular weight of 137.16 g/mol. Its IUPAC name is 4-ethynyl-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-ethynyl-1,3-thiazole-2-carbaldehyde
PubChem CID87782990
Molecular FormulaC6H3NOS
Molecular Weight137.16 g/mol
Exact Mass136.99
IUPAC Name4-ethynyl-1,3-thiazole-2-carbaldehyde
SMILESC#Cc1csc(C=O)n1
InChIInChI=1S/C6H3NOS/c1-2-5-4-9-6(3-8)7-5/h1,3-4H
InChIKeyUSIJRYJQSFSWSD-UHFFFAOYSA-N
XLogP0.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-1,3-thiazole-2-carbaldehyde
CID 4263432
2-Methyl-1,3-thiazole-4-carbaldehyde
CID 2763191
4-Trifluoromethyl-thiazole-2-carbaldehyde
CID 23560689
4-Ethyl-1,3-thiazole-2-carbaldehyde
CID 45083410
2-Formyl-1,3-thiazole-4-carbonitrile
CID 45121784
4-Formyl-1,3-thiazole-2-carbonitrile
CID 130056331
4-((Trimethylsilyl)ethynyl)thiazole-2-carbaldehyde
CID 134856516
4-Formyl-1,3-thiazol-2-olate
CID 5289512
4-(Difluoromethyl)-1,3-thiazole-2-carbaldehyde
CID 83854660
4-(Fluoromethyl)-1,3-thiazole-2-carbaldehyde
CID 84762874
2-(Fluoromethyl)-1,3-thiazole-4-carbaldehyde
CID 84762876
3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]prop-2-ynal
CID 169505888

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-ethynyl-1,3-thiazole-2-carbaldehyde (CID 87782990) is 4-ethynyl-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-ethynyl-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-ethynyl-1,3-thiazole-2-carbaldehyde is C#Cc1csc(C=O)n1.
What is the InChIKey of 4-ethynyl-1,3-thiazole-2-carbaldehyde?
The InChIKey is USIJRYJQSFSWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NOS/c1-2-5-4-9-6(3-8)7-5/h1,3-4H.
What are the key properties of 4-ethynyl-1,3-thiazole-2-carbaldehyde?
4-ethynyl-1,3-thiazole-2-carbaldehyde has a molecular weight of 137.16 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 87782990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).