2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde

C12H9NO3S — CID 174753434

IUPAC2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ncsc1Cc1ccc(O)cc1
InChIInChI=1S/C12H9NO3S/c14-6-10(16)12-11(17-7-13-12)5-8-1-3-9(15)4-2-8/h1-4,6-7,15H,5H2
InChIKeyITQLURRLLNPWEF-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.82
Rot. Bonds4

About 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde

2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde (PubChem CID 174753434) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde
PubChem CID174753434
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ncsc1Cc1ccc(O)cc1
InChIInChI=1S/C12H9NO3S/c14-6-10(16)12-11(17-7-13-12)5-8-1-3-9(15)4-2-8/h1-4,6-7,15H,5H2
InChIKeyITQLURRLLNPWEF-UHFFFAOYSA-N
XLogP1.82
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde (CID 174753434) is 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde is O=CC(=O)c1ncsc1Cc1ccc(O)cc1.
What is the InChIKey of 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde?
The InChIKey is ITQLURRLLNPWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-6-10(16)12-11(17-7-13-12)5-8-1-3-9(15)4-2-8/h1-4,6-7,15H,5H2.
What are the key properties of 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde?
2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde has a molecular weight of 247.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-hydroxyphenyl)methyl]-1,3-thiazol-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174753434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).