ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate

C13H13BrN2O2S — CID 80567936

IUPACethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C13H13BrN2O2S/c1-3-18-12(17)11-7-19-13(16-11)15-10-5-4-9(14)6-8(10)2/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyLGYDKYOIGPBAPK-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.13
Rot. Bonds4

About ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate (PubChem CID 80567936) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate
PubChem CID80567936
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Nameethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C13H13BrN2O2S/c1-3-18-12(17)11-7-19-13(16-11)15-10-5-4-9(14)6-8(10)2/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyLGYDKYOIGPBAPK-UHFFFAOYSA-N
XLogP4.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate (CID 80567936) is ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccc(Br)cc2C)n1.
What is the InChIKey of ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is LGYDKYOIGPBAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-3-18-12(17)11-7-19-13(16-11)15-10-5-4-9(14)6-8(10)2/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 341.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80567936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).