4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde

C13H13NOS — CID 82128691

IUPAC4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(-c2ccc(C)c(C)c2)c(C=O)s1
InChIInChI=1S/C13H13NOS/c1-8-4-5-11(6-9(8)2)13-12(7-15)16-10(3)14-13/h4-7H,1-3H3
InChIKeyBYRSZPJWOZZTMY-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.55
Rot. Bonds2

About 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde

4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde (PubChem CID 82128691) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde
PubChem CID82128691
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(-c2ccc(C)c(C)c2)c(C=O)s1
InChIInChI=1S/C13H13NOS/c1-8-4-5-11(6-9(8)2)13-12(7-15)16-10(3)14-13/h4-7H,1-3H3
InChIKeyBYRSZPJWOZZTMY-UHFFFAOYSA-N
XLogP3.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde (CID 82128691) is 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde is Cc1nc(-c2ccc(C)c(C)c2)c(C=O)s1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is BYRSZPJWOZZTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-8-4-5-11(6-9(8)2)13-12(7-15)16-10(3)14-13/h4-7H,1-3H3.
What are the key properties of 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde?
4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 231.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 82128691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).