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

C12H11BrN2O2S — CID 122508668

IUPACethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(Br)c2)sc1N
InChIInChI=1S/C12H11BrN2O2S/c1-2-17-12(16)9-10(14)18-11(15-9)7-4-3-5-8(13)6-7/h3-6H,2,14H2,1H3
InChIKeyXKRHAQMFUYLHNM-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.33
Rot. Bonds3

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

ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 122508668) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
PubChem CID122508668
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Nameethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(Br)c2)sc1N
InChIInChI=1S/C12H11BrN2O2S/c1-2-17-12(16)9-10(14)18-11(15-9)7-4-3-5-8(13)6-7/h3-6H,2,14H2,1H3
InChIKeyXKRHAQMFUYLHNM-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate (CID 122508668) is ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(Br)c2)sc1N.
What is the InChIKey of ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XKRHAQMFUYLHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)9-10(14)18-11(15-9)7-4-3-5-8(13)6-7/h3-6H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-amino-2-(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 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122508668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).