1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone

C16H18FNO2S — CID 82438754

IUPAC1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(COc2ccc(F)cc2)nc1C(C)(C)C
InChIInChI=1S/C16H18FNO2S/c1-10(19)14-15(16(2,3)4)18-13(21-14)9-20-12-7-5-11(17)6-8-12/h5-8H,9H2,1-4H3
InChIKeyOXCGOWQINOMVHG-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.36
Rot. Bonds4

About 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone

1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 82438754) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone
PubChem CID82438754
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(COc2ccc(F)cc2)nc1C(C)(C)C
InChIInChI=1S/C16H18FNO2S/c1-10(19)14-15(16(2,3)4)18-13(21-14)9-20-12-7-5-11(17)6-8-12/h5-8H,9H2,1-4H3
InChIKeyOXCGOWQINOMVHG-UHFFFAOYSA-N
XLogP4.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
CID 82438755
2-[(4-fluorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbohydrazide
CID 82434266
1-(4-tert-butyl-2-propyl-1,3-thiazol-5-yl)ethanone
CID 82438513
(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119368687
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 119568744
(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616472
1-[4-ethyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82428850
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methylpropyl)-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 112818930
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 43042733

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone (CID 82438754) is 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(COc2ccc(F)cc2)nc1C(C)(C)C.
What is the InChIKey of 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone?
The InChIKey is OXCGOWQINOMVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-10(19)14-15(16(2,3)4)18-13(21-14)9-20-12-7-5-11(17)6-8-12/h5-8H,9H2,1-4H3.
What are the key properties of 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone?
1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 307.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 82438754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).