ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate

C24H19FN2O2S — CID 118732522

IUPACethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(-c3ccccc3)cc2F)nc1-c1ccccc1
InChIInChI=1S/C24H19FN2O2S/c1-2-29-23(28)22-21(17-11-7-4-8-12-17)27-24(30-22)26-20-14-13-18(15-19(20)25)16-9-5-3-6-10-16/h3-15H,2H2,1H3,(H,26,27)
InChIKeyGFZSZEVHNLIZIL-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.54
Rot. Bonds6

About ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118732522) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118732522
Molecular FormulaC24H19FN2O2S
Molecular Weight418.49 g/mol
Exact Mass418.12
IUPAC Nameethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(-c3ccccc3)cc2F)nc1-c1ccccc1
InChIInChI=1S/C24H19FN2O2S/c1-2-29-23(28)22-21(17-11-7-4-8-12-17)27-24(30-22)26-20-14-13-18(15-19(20)25)16-9-5-3-6-10-16/h3-15H,2H2,1H3,(H,26,27)
InChIKeyGFZSZEVHNLIZIL-UHFFFAOYSA-N
XLogP6.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 118732522) is ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(-c3ccccc3)cc2F)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is GFZSZEVHNLIZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c1-2-29-23(28)22-21(17-11-7-4-8-12-17)27-24(30-22)26-20-14-13-18(15-19(20)25)16-9-5-3-6-10-16/h3-15H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).