2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde

C7H9NOS — CID 118065606

IUPAC2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde
SMILESC=CCN1CC(C=O)=CS1
InChIInChI=1S/C7H9NOS/c1-2-3-8-4-7(5-9)6-10-8/h2,5-6H,1,3-4H2
InChIKeyBQARTEVGWCGBJM-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.22
Rot. Bonds3

About 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde

2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde (PubChem CID 118065606) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde
PubChem CID118065606
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde
SMILESC=CCN1CC(C=O)=CS1
InChIInChI=1S/C7H9NOS/c1-2-3-8-4-7(5-9)6-10-8/h2,5-6H,1,3-4H2
InChIKeyBQARTEVGWCGBJM-UHFFFAOYSA-N
XLogP1.22
TPSA20.31 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 ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde?
The IUPAC name of 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde (CID 118065606) is 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde?
The canonical SMILES for 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde is C=CCN1CC(C=O)=CS1.
What is the InChIKey of 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde?
The InChIKey is BQARTEVGWCGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-2-3-8-4-7(5-9)6-10-8/h2,5-6H,1,3-4H2.
What are the key properties of 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde?
2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde has a molecular weight of 155.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-3H-1,2-thiazole-4-carbaldehyde is sourced from PubChem (CID 118065606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).