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

C8H9NO2S — CID 174781846

IUPAC2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal
SMILESCc1ncsc1C(=O)C(C)C=O
InChIInChI=1S/C8H9NO2S/c1-5(3-10)7(11)8-6(2)9-4-12-8/h3-5H,1-2H3
InChIKeyWFBQQSOJDZDZGJ-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.47
Rot. Bonds3

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

2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal (PubChem CID 174781846) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal
PubChem CID174781846
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal
SMILESCc1ncsc1C(=O)C(C)C=O
InChIInChI=1S/C8H9NO2S/c1-5(3-10)7(11)8-6(2)9-4-12-8/h3-5H,1-2H3
InChIKeyWFBQQSOJDZDZGJ-UHFFFAOYSA-N
XLogP1.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal?
The IUPAC name of 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal (CID 174781846) is 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal.
What is the SMILES notation for 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal?
The canonical SMILES for 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal is Cc1ncsc1C(=O)C(C)C=O.
What is the InChIKey of 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal?
The InChIKey is WFBQQSOJDZDZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-5(3-10)7(11)8-6(2)9-4-12-8/h3-5H,1-2H3.
What are the key properties of 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal?
2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal has a molecular weight of 183.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanal is sourced from PubChem (CID 174781846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).