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

C13H11NO2S — CID 12748654

IUPAC2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
SMILESCc1cccc(-c2nc(C)c(C(=O)C=O)s2)c1
InChIInChI=1S/C13H11NO2S/c1-8-4-3-5-10(6-8)13-14-9(2)12(17-13)11(16)7-15/h3-7H,1-2H3
InChIKeyCSNYJXDJEIOSKN-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.81
Rot. Bonds3

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

2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde (PubChem CID 12748654) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
PubChem CID12748654
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
SMILESCc1cccc(-c2nc(C)c(C(=O)C=O)s2)c1
InChIInChI=1S/C13H11NO2S/c1-8-4-3-5-10(6-8)13-14-9(2)12(17-13)11(16)7-15/h3-7H,1-2H3
InChIKeyCSNYJXDJEIOSKN-UHFFFAOYSA-N
XLogP2.81
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.81
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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Related Compounds

4-methyl-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 116887735
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
methyl 4-chloro-2-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 79073840
4-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]butan-2-one
CID 116886466
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]propan-2-amine
CID 82425850
(E)-3-(3-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812145
4-(2-methylphenyl)-2-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 94970687
2-(3-methylphenyl)-1,3-thiazole-4,5-diol
CID 174799020
[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]hydrazine
CID 116887834
4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide
CID 82428610
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde (CID 12748654) is 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde is Cc1cccc(-c2nc(C)c(C(=O)C=O)s2)c1.
What is the InChIKey of 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde?
The InChIKey is CSNYJXDJEIOSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-8-4-3-5-10(6-8)13-14-9(2)12(17-13)11(16)7-15/h3-7H,1-2H3.
What are the key properties of 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde?
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde has a molecular weight of 245.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 12748654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).