ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate

C13H12BrNO3S — CID 59786224

IUPACethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(Br)ccc2O)n1
InChIInChI=1S/C13H12BrNO3S/c1-2-18-13(17)10-7-19-12(15-10)6-8-5-9(14)3-4-11(8)16/h3-5,7,16H,2,6H2,1H3
InChIKeyFFTUVGRZPPJLEW-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.38
Rot. Bonds4

About ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 59786224) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID59786224
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Nameethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(Br)ccc2O)n1
InChIInChI=1S/C13H12BrNO3S/c1-2-18-13(17)10-7-19-12(15-10)6-8-5-9(14)3-4-11(8)16/h3-5,7,16H,2,6H2,1H3
InChIKeyFFTUVGRZPPJLEW-UHFFFAOYSA-N
XLogP3.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786310
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 94758974
ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 115422524
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
ethyl 2-[[(3-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4539285
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate (CID 59786224) is ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2cc(Br)ccc2O)n1.
What is the InChIKey of ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FFTUVGRZPPJLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-2-18-13(17)10-7-19-12(15-10)6-8-5-9(14)3-4-11(8)16/h3-5,7,16H,2,6H2,1H3.
What are the key properties of ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 342.21 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59786224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).