ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate

C6H5BrINO2S — CID 91903053

IUPACethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)sc1I
InChIInChI=1S/C6H5BrINO2S/c1-2-11-5(10)3-4(8)12-6(7)9-3/h2H2,1H3
InChIKeyNICGHHISZJLCSS-UHFFFAOYSA-N
MW361.99 g/mol
LogP2.69
Rot. Bonds2

About ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate

ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate (PubChem CID 91903053) has the molecular formula C6H5BrINO2S and a molecular weight of 361.99 g/mol. Its IUPAC name is ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
PubChem CID91903053
Molecular FormulaC6H5BrINO2S
Molecular Weight361.99 g/mol
Exact Mass360.83
IUPAC Nameethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)sc1I
InChIInChI=1S/C6H5BrINO2S/c1-2-11-5(10)3-4(8)12-6(7)9-3/h2H2,1H3
InChIKeyNICGHHISZJLCSS-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.99
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-2-iodo-1,3-thiazole-4-carboxylate
CID 91903052
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239
ethyl 5-bromo-3-iodopyridine-2-carboxylate
CID 133062271
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
CID 86609812
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 5-bromo-2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 155124766
diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate
CID 86609815
diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate
CID 15009545
bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
CID 139067638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate (CID 91903053) is ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Br)sc1I.
What is the InChIKey of ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate?
The InChIKey is NICGHHISZJLCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrINO2S/c1-2-11-5(10)3-4(8)12-6(7)9-3/h2H2,1H3.
What are the key properties of ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate?
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate has a molecular weight of 361.99 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91903053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).