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

C12H11BrN2O2S — CID 53271409

IUPACethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1-c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O2S/c1-2-17-11(16)9-10(18-12(14)15-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyTXDKJTFDFLZSRS-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.33
Rot. Bonds3

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

ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 53271409) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate
PubChem CID53271409
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Nameethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1-c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O2S/c1-2-17-11(16)9-10(18-12(14)15-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyTXDKJTFDFLZSRS-UHFFFAOYSA-N
XLogP3.33
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 133062647
ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
ethyl 2-amino-5-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 53271473
ethyl 2-(3-bromophenyl)-5-(cyclopropylamino)-1,3-thiazole-4-carboxylate
CID 122508677
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 155593141
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate
CID 174600643
ethyl 2-formyl-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291290
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate (CID 53271409) is ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N)sc1-c1cccc(Br)c1.
What is the InChIKey of ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is TXDKJTFDFLZSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-2-17-11(16)9-10(18-12(14)15-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 327.20 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 53271409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).