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

C17H21FN2O2S — CID 118732508

IUPACethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C(C)(C)C
InChIInChI=1S/C17H21FN2O2S/c1-6-22-15(21)13-14(17(3,4)5)20-16(23-13)19-11-8-7-10(2)12(18)9-11/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyFPYODRNFNAOFSL-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.81
Rot. Bonds4

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

ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 118732508) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
PubChem CID118732508
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Nameethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C(C)(C)C
InChIInChI=1S/C17H21FN2O2S/c1-6-22-15(21)13-14(17(3,4)5)20-16(23-13)19-11-8-7-10(2)12(18)9-11/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyFPYODRNFNAOFSL-UHFFFAOYSA-N
XLogP4.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate (CID 118732508) is ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C(C)(C)C.
What is the InChIKey of ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is FPYODRNFNAOFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-6-22-15(21)13-14(17(3,4)5)20-16(23-13)19-11-8-7-10(2)12(18)9-11/h7-9H,6H2,1-5H3,(H,19,20).
What are the key properties of ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate?
ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).