ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate

C12H9BrClFN2O2S — CID 107617594

IUPACethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2c(Cl)cc(F)cc2Br)n1
InChIInChI=1S/C12H9BrClFN2O2S/c1-2-19-11(18)9-5-20-12(16-9)17-10-7(13)3-6(15)4-8(10)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyGMVWOKWVHVJJCU-UHFFFAOYSA-N
MW379.64 g/mol
LogP4.62
Rot. Bonds4

About ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate (PubChem CID 107617594) has the molecular formula C12H9BrClFN2O2S and a molecular weight of 379.64 g/mol. Its IUPAC name is ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
PubChem CID107617594
Molecular FormulaC12H9BrClFN2O2S
Molecular Weight379.64 g/mol
Exact Mass377.92
IUPAC Nameethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2c(Cl)cc(F)cc2Br)n1
InChIInChI=1S/C12H9BrClFN2O2S/c1-2-19-11(18)9-5-20-12(16-9)17-10-7(13)3-6(15)4-8(10)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyGMVWOKWVHVJJCU-UHFFFAOYSA-N
XLogP4.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 80567895
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 80567882
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107371000
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
ethyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 78980179
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 82861980
4-bromo-N-(2,6-dichloro-4-fluorophenyl)-1,3-thiazol-2-amine
CID 83078829
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567979

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate (CID 107617594) is ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2c(Cl)cc(F)cc2Br)n1.
What is the InChIKey of ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is GMVWOKWVHVJJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O2S/c1-2-19-11(18)9-5-20-12(16-9)17-10-7(13)3-6(15)4-8(10)14/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 379.64 g/mol, XLogP of 4.62, 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-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107617594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).