ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate

C12H10ClFN2O2S — CID 107371000

IUPACethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C12H10ClFN2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-9-4-7(13)3-8(14)5-9/h3-6H,2H2,1H3,(H,15,16)
InChIKeyAGDBCGKDYAKJAT-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.86
Rot. Bonds4

About ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate (PubChem CID 107371000) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
PubChem CID107371000
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC Nameethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C12H10ClFN2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-9-4-7(13)3-8(14)5-9/h3-6H,2H2,1H3,(H,15,16)
InChIKeyAGDBCGKDYAKJAT-UHFFFAOYSA-N
XLogP3.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107617594
methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
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-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 80567882
ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 80567895
ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486013
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
CID 116700994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate (CID 107371000) is ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2cc(F)cc(Cl)c2)n1.
What is the InChIKey of ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is AGDBCGKDYAKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-9-4-7(13)3-8(14)5-9/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 300.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107371000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).