tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate

C17H21FN2O2S — CID 123841497

IUPACtert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)=Cc1sc(C2=CC(F)=NCC2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN2O2S/c1-10(2)8-12-14(16(21)22-17(3,4)5)20-15(23-12)11-6-7-19-13(18)9-11/h8-9H,6-7H2,1-5H3
InChIKeyPZUUCCCHGROCJE-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate

tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate (PubChem CID 123841497) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate
PubChem CID123841497
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Nametert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)=Cc1sc(C2=CC(F)=NCC2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN2O2S/c1-10(2)8-12-14(16(21)22-17(3,4)5)20-15(23-12)11-6-7-19-13(18)9-11/h8-9H,6-7H2,1-5H3
InChIKeyPZUUCCCHGROCJE-UHFFFAOYSA-N
XLogP4.68
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461635
Ethyl 5-(3-methoxyprop-1-enyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 135324032
Propan-2-yl 2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate
CID 71243245
methyl 5-[(E)-3-methoxyprop-1-enyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 134461694
Methyl 5-(3-methoxyprop-1-enyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 135324418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate (CID 123841497) is tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate is CC(C)=Cc1sc(C2=CC(F)=NCC2)nc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PZUUCCCHGROCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-10(2)8-12-14(16(21)22-17(3,4)5)20-15(23-12)11-6-7-19-13(18)9-11/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate?
tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-fluoro-2,3-dihydropyridin-4-yl)-5-(2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123841497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).