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

C7H7NO2S — CID 155030529

IUPAC4-propanoyl-1,3-thiazole-2-carbaldehyde
SMILESCCC(=O)c1csc(C=O)n1
InChIInChI=1S/C7H7NO2S/c1-2-6(10)5-4-11-7(3-9)8-5/h3-4H,2H2,1H3
InChIKeyHITMIQJNDQATIZ-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.55
Rot. Bonds3

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

4-propanoyl-1,3-thiazole-2-carbaldehyde (PubChem CID 155030529) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 4-propanoyl-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-propanoyl-1,3-thiazole-2-carbaldehyde
PubChem CID155030529
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name4-propanoyl-1,3-thiazole-2-carbaldehyde
SMILESCCC(=O)c1csc(C=O)n1
InChIInChI=1S/C7H7NO2S/c1-2-6(10)5-4-11-7(3-9)8-5/h3-4H,2H2,1H3
InChIKeyHITMIQJNDQATIZ-UHFFFAOYSA-N
XLogP1.55
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-formyl-1,3-thiazole-4-carboxamide
CID 121307722
1-(2-anilino-1,3-thiazol-4-yl)propan-1-one
CID 58966318
1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione
CID 171792963
2-[(Z)-prop-1-enyl]-1,3-thiazole-4-carboxamide
CID 59217959
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576
1-(4,6-dimethyl-2-pyridinyl)propan-1-one
CID 20718452
2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 135709714
4-ethynyl-1,3-thiazole-2-carbaldehyde
CID 87782990
4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde
CID 171857464
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
CID 116585114
1-(1,3-oxazol-4-yl)propan-1-one
CID 67478262
1-(1,2,4-triazin-5-yl)propan-1-one
CID 82418564

Frequently Asked Questions

What is the IUPAC name of 4-propanoyl-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-propanoyl-1,3-thiazole-2-carbaldehyde (CID 155030529) is 4-propanoyl-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-propanoyl-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-propanoyl-1,3-thiazole-2-carbaldehyde is CCC(=O)c1csc(C=O)n1.
What is the InChIKey of 4-propanoyl-1,3-thiazole-2-carbaldehyde?
The InChIKey is HITMIQJNDQATIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-2-6(10)5-4-11-7(3-9)8-5/h3-4H,2H2,1H3.
What are the key properties of 4-propanoyl-1,3-thiazole-2-carbaldehyde?
4-propanoyl-1,3-thiazole-2-carbaldehyde has a molecular weight of 169.21 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoyl-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 155030529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).