ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate

C7H7Br2NO2S — CID 45117623

IUPACethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1C(Br)Br
InChIInChI=1S/C7H7Br2NO2S/c1-2-12-7(11)5-4(6(8)9)10-3-13-5/h3,6H,2H2,1H3
InChIKeyVVYYOZUUTIGJIP-UHFFFAOYSA-N
MW329.01 g/mol
LogP3.11
Rot. Bonds3

About ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate

ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate (PubChem CID 45117623) has the molecular formula C7H7Br2NO2S and a molecular weight of 329.01 g/mol. Its IUPAC name is ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate
PubChem CID45117623
Molecular FormulaC7H7Br2NO2S
Molecular Weight329.01 g/mol
Exact Mass326.86
IUPAC Nameethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1C(Br)Br
InChIInChI=1S/C7H7Br2NO2S/c1-2-12-7(11)5-4(6(8)9)10-3-13-5/h3,6H,2H2,1H3
InChIKeyVVYYOZUUTIGJIP-UHFFFAOYSA-N
XLogP3.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.01
LogP ≤ 53.11
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-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate (CID 45117623) is ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1scnc1C(Br)Br.
What is the InChIKey of ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is VVYYOZUUTIGJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2NO2S/c1-2-12-7(11)5-4(6(8)9)10-3-13-5/h3,6H,2H2,1H3.
What are the key properties of ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 329.01 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dibromomethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 45117623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).