1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one

C15H16FNO2S — CID 118609241

IUPAC1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one
SMILESCOc1nc(-c2cccc(F)c2)sc1C(=O)CC(C)C
InChIInChI=1S/C15H16FNO2S/c1-9(2)7-12(18)13-14(19-3)17-15(20-13)10-5-4-6-11(16)8-10/h4-6,8-9H,7H2,1-3H3
InChIKeyJVLNZWFIIYPLTP-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.19
Rot. Bonds5

About 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one

1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one (PubChem CID 118609241) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one
PubChem CID118609241
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one
SMILESCOc1nc(-c2cccc(F)c2)sc1C(=O)CC(C)C
InChIInChI=1S/C15H16FNO2S/c1-9(2)7-12(18)13-14(19-3)17-15(20-13)10-5-4-6-11(16)8-10/h4-6,8-9H,7H2,1-3H3
InChIKeyJVLNZWFIIYPLTP-UHFFFAOYSA-N
XLogP4.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-pyrrol-1-ylmethanone
CID 129275217
1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one
CID 118609224
1-(4-methoxy-2-pyridin-3-yl-1,3-thiazol-5-yl)propan-1-one
CID 118609209
N,4-dimethoxy-2-(3-methoxyphenyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 118609153
5-[(E)-C-ethyl-N-methoxycarbonimidoyl]-2-(3-fluorophenyl)-1,3-thiazol-4-ol
CID 136993028
2-[2-(3-fluorophenyl)-4-methoxypyrimidin-5-yl]acetic acid
CID 117225482
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-ol
CID 116886109
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86920323
1-(4-methoxy-2-thiophen-2-yl-1,3-thiazol-5-yl)butan-1-one
CID 118609248
1-[2-(3-fluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114364905
N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropane-1-sulfonamide
CID 7518305

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one (CID 118609241) is 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one is COc1nc(-c2cccc(F)c2)sc1C(=O)CC(C)C.
What is the InChIKey of 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one?
The InChIKey is JVLNZWFIIYPLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-9(2)7-12(18)13-14(19-3)17-15(20-13)10-5-4-6-11(16)8-10/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one?
1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one has a molecular weight of 293.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-4-methoxy-1,3-thiazol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 118609241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).