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

C5H4BrNO2S — CID 117274662

IUPAC4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde
SMILESCOc1nc(Br)c(C=O)s1
InChIInChI=1S/C5H4BrNO2S/c1-9-5-7-4(6)3(2-8)10-5/h2H,1H3
InChIKeyKJMVEGHXOVMRKM-UHFFFAOYSA-N
MW222.06 g/mol
LogP1.73
Rot. Bonds2

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

4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde (PubChem CID 117274662) has the molecular formula C5H4BrNO2S and a molecular weight of 222.06 g/mol. Its IUPAC name is 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde
PubChem CID117274662
Molecular FormulaC5H4BrNO2S
Molecular Weight222.06 g/mol
Exact Mass220.91
IUPAC Name4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde
SMILESCOc1nc(Br)c(C=O)s1
InChIInChI=1S/C5H4BrNO2S/c1-9-5-7-4(6)3(2-8)10-5/h2H,1H3
InChIKeyKJMVEGHXOVMRKM-UHFFFAOYSA-N
XLogP1.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dibromo-thiazole-5-carbaldehyde
CID 3692839
4-Bromo-1,3-thiazole-5-carbaldehyde
CID 45480408
4-Bromo-2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
CID 118990019
4-Bromo-2-(difluoromethyl)-1,3-thiazole-5-carbaldehyde
CID 137935458
2-Bromo-4-fluorothiazole-5-carbaldehyde
CID 171545631
Ethyl 2,4-dibromothiazole-5-carboxylate
CID 66747450
CID 88049416
CID 88049416
4-Bromo-2-iodo-1,3-thiazole-5-carbaldehyde
CID 88049455
CID 89044266
CID 89044266
4-Bromo-2-methylthiazole-5-carbaldehyde
CID 89746641
CID 90814042
CID 90814042
4-Bromo-2-cyclopropyl-1,3-thiazole-5-carbaldehyde
CID 139505357

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde (CID 117274662) is 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde is COc1nc(Br)c(C=O)s1.
What is the InChIKey of 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde?
The InChIKey is KJMVEGHXOVMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2S/c1-9-5-7-4(6)3(2-8)10-5/h2H,1H3.
What are the key properties of 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde?
4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde has a molecular weight of 222.06 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 117274662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).