ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate

C7H8BrNO2S — CID 19917122

IUPACethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CBr)cs1
InChIInChI=1S/C7H8BrNO2S/c1-2-11-7(10)6-9-5(3-8)4-12-6/h4H,2-3H2,1H3
InChIKeyQSNVETIQBYZWKP-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.21
Rot. Bonds3

About ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate

ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate (PubChem CID 19917122) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate
PubChem CID19917122
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Nameethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CBr)cs1
InChIInChI=1S/C7H8BrNO2S/c1-2-11-7(10)6-9-5(3-8)4-12-6/h4H,2-3H2,1H3
InChIKeyQSNVETIQBYZWKP-UHFFFAOYSA-N
XLogP2.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate (CID 19917122) is ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CBr)cs1.
What is the InChIKey of ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is QSNVETIQBYZWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-2-11-7(10)6-9-5(3-8)4-12-6/h4H,2-3H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 250.12 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 19917122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).