ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate

C13H13BrN2O2S — CID 80567799

IUPACethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCc2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O2S/c1-2-18-12(17)11-8-19-13(16-11)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyGBMLOXDTSCZSJI-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.69
Rot. Bonds5

About ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 80567799) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID80567799
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Nameethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCc2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O2S/c1-2-18-12(17)11-8-19-13(16-11)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyGBMLOXDTSCZSJI-UHFFFAOYSA-N
XLogP3.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 80569337
ethyl 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106006503
2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106900901
ethyl 2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567979
ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 80567880
ethyl 2-[(3-ethyl-2-pyridinyl)methylamino]-1,3-thiazole-4-carboxylate
CID 82746082
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 80567895
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
ethyl 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106378348
ethyl 2-[[3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 80568319
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate (CID 80567799) is ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCc2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is GBMLOXDTSCZSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-2-18-12(17)11-8-19-13(16-11)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 341.23 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80567799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).