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

C12H10BrNO2S — CID 59291550

IUPACethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)sc1-c1ccccc1
InChIInChI=1S/C12H10BrNO2S/c1-2-16-11(15)9-10(17-12(13)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyJKQSQOYNPYYBRF-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.75
Rot. Bonds3

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

ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 59291550) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID59291550
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Nameethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)sc1-c1ccccc1
InChIInChI=1S/C12H10BrNO2S/c1-2-16-11(15)9-10(17-12(13)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyJKQSQOYNPYYBRF-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate (CID 59291550) is ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Br)sc1-c1ccccc1.
What is the InChIKey of ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is JKQSQOYNPYYBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-2-16-11(15)9-10(17-12(13)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate?
ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 312.19 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59291550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).