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

C12H10BrNOS — CID 116867305

IUPAC4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde
SMILESCc1ccc(Br)cc1-c1nc(C=O)sc1C
InChIInChI=1S/C12H10BrNOS/c1-7-3-4-9(13)5-10(7)12-8(2)16-11(6-15)14-12/h3-6H,1-2H3
InChIKeySESKOXYUFYOWQE-UHFFFAOYSA-N
MW296.19 g/mol
LogP4.00
Rot. Bonds2

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

4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde (PubChem CID 116867305) has the molecular formula C12H10BrNOS and a molecular weight of 296.19 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde
PubChem CID116867305
Molecular FormulaC12H10BrNOS
Molecular Weight296.19 g/mol
Exact Mass294.97
IUPAC Name4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde
SMILESCc1ccc(Br)cc1-c1nc(C=O)sc1C
InChIInChI=1S/C12H10BrNOS/c1-7-3-4-9(13)5-10(7)12-8(2)16-11(6-15)14-12/h3-6H,1-2H3
InChIKeySESKOXYUFYOWQE-UHFFFAOYSA-N
XLogP4.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 54.00
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-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde (CID 116867305) is 4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde is Cc1ccc(Br)cc1-c1nc(C=O)sc1C.
What is the InChIKey of 4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde?
The InChIKey is SESKOXYUFYOWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNOS/c1-7-3-4-9(13)5-10(7)12-8(2)16-11(6-15)14-12/h3-6H,1-2H3.
What are the key properties of 4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde?
4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde has a molecular weight of 296.19 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenyl)-5-methyl-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 116867305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).