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

C13H12BrNOS — CID 86614797

IUPAC4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde
SMILESCCCc1ccc(-c2sc(C=O)nc2Br)cc1
InChIInChI=1S/C13H12BrNOS/c1-2-3-9-4-6-10(7-5-9)12-13(14)15-11(8-16)17-12/h4-8H,2-3H2,1H3
InChIKeyJZEFIAYWXXFMDI-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.34
Rot. Bonds4

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

4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde (PubChem CID 86614797) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde
PubChem CID86614797
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde
SMILESCCCc1ccc(-c2sc(C=O)nc2Br)cc1
InChIInChI=1S/C13H12BrNOS/c1-2-3-9-4-6-10(7-5-9)12-13(14)15-11(8-16)17-12/h4-8H,2-3H2,1H3
InChIKeyJZEFIAYWXXFMDI-UHFFFAOYSA-N
XLogP4.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.34
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-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde (CID 86614797) is 4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde is CCCc1ccc(-c2sc(C=O)nc2Br)cc1.
What is the InChIKey of 4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is JZEFIAYWXXFMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c1-2-3-9-4-6-10(7-5-9)12-13(14)15-11(8-16)17-12/h4-8H,2-3H2,1H3.
What are the key properties of 4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde?
4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 310.22 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-propylphenyl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 86614797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).