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

C12H10BrFN2O2S — CID 80567882

IUPACethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(F)cc2Br)n1
InChIInChI=1S/C12H10BrFN2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-9-4-3-7(14)5-8(9)13/h3-6H,2H2,1H3,(H,15,16)
InChIKeyUCVUUMBMQJKMHN-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.96
Rot. Bonds4

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

ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate (PubChem CID 80567882) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
PubChem CID80567882
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Nameethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(F)cc2Br)n1
InChIInChI=1S/C12H10BrFN2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-9-4-3-7(14)5-8(9)13/h3-6H,2H2,1H3,(H,15,16)
InChIKeyUCVUUMBMQJKMHN-UHFFFAOYSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 80567861
ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107617594
ethyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 78980179
ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 80567895
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 82861980
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107371000
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 104850151
ethyl 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 51205234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate (CID 80567882) is ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccc(F)cc2Br)n1.
What is the InChIKey of ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is UCVUUMBMQJKMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-9-4-3-7(14)5-8(9)13/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 345.19 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80567882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).