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

C6H5NO2S — CID 174636663

IUPAC2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde
SMILESCc1scnc1C(=O)C=O
InChIInChI=1S/C6H5NO2S/c1-4-6(5(9)2-8)7-3-10-4/h2-3H,1H3
InChIKeyXVTUBBPNUNRWLC-UHFFFAOYSA-N
MW155.18 g/mol
LogP0.83
Rot. Bonds2

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

2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde (PubChem CID 174636663) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde
PubChem CID174636663
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde
SMILESCc1scnc1C(=O)C=O
InChIInChI=1S/C6H5NO2S/c1-4-6(5(9)2-8)7-3-10-4/h2-3H,1H3
InChIKeyXVTUBBPNUNRWLC-UHFFFAOYSA-N
XLogP0.83
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde (CID 174636663) is 2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde is Cc1scnc1C(=O)C=O.
What is the InChIKey of 2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde?
The InChIKey is XVTUBBPNUNRWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c1-4-6(5(9)2-8)7-3-10-4/h2-3H,1H3.
What are the key properties of 2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde?
2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde has a molecular weight of 155.18 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3-thiazol-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174636663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).