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

C19H17FN2O2S — CID 118732510

IUPACethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1-c1ccccc1
InChIInChI=1S/C19H17FN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyDOWQEUCYWDRJLN-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.18
Rot. Bonds5

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

ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118732510) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118732510
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Nameethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1-c1ccccc1
InChIInChI=1S/C19H17FN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyDOWQEUCYWDRJLN-UHFFFAOYSA-N
XLogP5.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 118732510) is ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is DOWQEUCYWDRJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).