2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate

C22H14F4N2O4S2 — CID 160576050

IUPAC2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(F)cc2F)n1.O=C(O)c1csc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C12H9F2NO2S.C10H5F2NO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14;11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h3-6H,2H2,1H3;1-4H,(H,14,15)
InChIKeyRBDXTNLPTWAFSF-UHFFFAOYSA-N
MW510.49 g/mol
LogP6.05
Rot. Bonds5

About 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate

2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 160576050) has the molecular formula C22H14F4N2O4S2 and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID160576050
Molecular FormulaC22H14F4N2O4S2
Molecular Weight510.49 g/mol
Exact Mass510.03
IUPAC Name2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(F)cc2F)n1.O=C(O)c1csc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C12H9F2NO2S.C10H5F2NO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14;11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h3-6H,2H2,1H3;1-4H,(H,14,15)
InChIKeyRBDXTNLPTWAFSF-UHFFFAOYSA-N
XLogP6.05
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136938657
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
2-(2,4-difluorophenyl)-1,3-thiazole-4-carbohydrazide
CID 2744035
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 169498549
ethyl 2-(4-chloro-2-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106819010
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535
ethyl 3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 67454300
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate (CID 160576050) is 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(F)cc2F)n1.O=C(O)c1csc(-c2ccc(F)cc2F)n1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RBDXTNLPTWAFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S.C10H5F2NO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14;11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h3-6H,2H2,1H3;1-4H,(H,14,15).
What are the key properties of 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate?
2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 510.49 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160576050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).