4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde

C6H6BrNO2S — CID 117274663

IUPAC4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde
SMILESCCOc1nc(Br)c(C=O)s1
InChIInChI=1S/C6H6BrNO2S/c1-2-10-6-8-5(7)4(3-9)11-6/h3H,2H2,1H3
InChIKeyRWVDBZIMMPRTLU-UHFFFAOYSA-N
MW236.09 g/mol
LogP2.12
Rot. Bonds3

About 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde

4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde (PubChem CID 117274663) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde
PubChem CID117274663
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Name4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde
SMILESCCOc1nc(Br)c(C=O)s1
InChIInChI=1S/C6H6BrNO2S/c1-2-10-6-8-5(7)4(3-9)11-6/h3H,2H2,1H3
InChIKeyRWVDBZIMMPRTLU-UHFFFAOYSA-N
XLogP2.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-ethoxy-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde (CID 117274663) is 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde is CCOc1nc(Br)c(C=O)s1.
What is the InChIKey of 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde?
The InChIKey is RWVDBZIMMPRTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-2-10-6-8-5(7)4(3-9)11-6/h3H,2H2,1H3.
What are the key properties of 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde?
4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde has a molecular weight of 236.09 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethoxy-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 117274663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).