ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate

C13H13BrN2O3S — CID 90477372

IUPACethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N)nc1-c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H13BrN2O3S/c1-3-19-12(17)11-10(16-13(15)20-11)7-4-5-9(18-2)8(14)6-7/h4-6H,3H2,1-2H3,(H2,15,16)
InChIKeySJTYMQGDLXGWLV-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.34
Rot. Bonds4

About ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate

ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 90477372) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
PubChem CID90477372
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Nameethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N)nc1-c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H13BrN2O3S/c1-3-19-12(17)11-10(16-13(15)20-11)7-4-5-9(18-2)8(14)6-7/h4-6H,3H2,1-2H3,(H2,15,16)
InChIKeySJTYMQGDLXGWLV-UHFFFAOYSA-N
XLogP3.34
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate
CID 90477363
ethyl 2-amino-4-(5-fluoro-2-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90477373
2-amino-4-(4-methoxy-3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82133572
ethyl 2-amino-4-(3,5-dichlorophenyl)-1,3-thiazole-5-carboxylate
CID 34173292
4-(3-bromo-4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 113438118
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
2-amino-4-(4-ethoxy-3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95482127
ethyl 4-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 131954915
[2-bromo-4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 131867498
ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 131867355
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 131867352

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate (CID 90477372) is ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N)nc1-c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is SJTYMQGDLXGWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-3-19-12(17)11-10(16-13(15)20-11)7-4-5-9(18-2)8(14)6-7/h4-6H,3H2,1-2H3,(H2,15,16).
What are the key properties of ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 357.23 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90477372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).