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

C16H17FN2O2S — CID 118732505

IUPACethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C1CC1
InChIInChI=1S/C16H17FN2O2S/c1-3-21-15(20)14-13(10-5-6-10)19-16(22-14)18-11-7-4-9(2)12(17)8-11/h4,7-8,10H,3,5-6H2,1-2H3,(H,18,19)
InChIKeyHLKROJZUDPXUAB-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.39
Rot. Bonds5

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

ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 118732505) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
PubChem CID118732505
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Nameethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C1CC1
InChIInChI=1S/C16H17FN2O2S/c1-3-21-15(20)14-13(10-5-6-10)19-16(22-14)18-11-7-4-9(2)12(17)8-11/h4,7-8,10H,3,5-6H2,1-2H3,(H,18,19)
InChIKeyHLKROJZUDPXUAB-UHFFFAOYSA-N
XLogP4.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate (CID 118732505) is ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is HLKROJZUDPXUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-3-21-15(20)14-13(10-5-6-10)19-16(22-14)18-11-7-4-9(2)12(17)8-11/h4,7-8,10H,3,5-6H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate?
ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).