1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one

C25H26FNO6S — CID 58541164

IUPAC1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1csc(CC(=O)Cc2cc(F)ccc2Oc2cccc(OC)c2OC)n1
InChIInChI=1S/C25H26FNO6S/c1-30-11-5-6-20(29)19-15-34-24(27-19)14-18(28)13-16-12-17(26)9-10-21(16)33-23-8-4-7-22(31-2)25(23)32-3/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3
InChIKeyHUPKRGYLGJNPOB-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.06
Rot. Bonds13

About 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one

1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one (PubChem CID 58541164) has the molecular formula C25H26FNO6S and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one
PubChem CID58541164
Molecular FormulaC25H26FNO6S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Name1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1csc(CC(=O)Cc2cc(F)ccc2Oc2cccc(OC)c2OC)n1
InChIInChI=1S/C25H26FNO6S/c1-30-11-5-6-20(29)19-15-34-24(27-19)14-18(28)13-16-12-17(26)9-10-21(16)33-23-8-4-7-22(31-2)25(23)32-3/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3
InChIKeyHUPKRGYLGJNPOB-UHFFFAOYSA-N
XLogP5.06
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,5-Trimethoxybenzoyl)-2-phenylthiazole
CID 25227430
Smart-F
CID 25227431
[2-(4-Ethylphenyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25257690
[2-(4-Methylphenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 25258609
[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 25258610
[2-(3-Fluorophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 25258829
[2-(3,4-Dimethoxyphenyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25258830
[2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 25259518
[4-(2-Aminoethoxy)-3,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 118507052
2,6-Dimethoxy-4-[(2-phenyl-4-thiazolyl)carbonyl]phenyl 2,2,2-trifluoroacetate
CID 58477879
(4-(Benzyloxy)-3,5-dimethoxyphenyl)(2-phenylthiazol-4-yl)methanone
CID 58477896
2-Trifluoromethyl-3-(2-methyl-4-thiazolyl)-7,8-ethylenedioxychromone
CID 1120868

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one (CID 58541164) is 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one is COCCCC(=O)c1csc(CC(=O)Cc2cc(F)ccc2Oc2cccc(OC)c2OC)n1.
What is the InChIKey of 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one?
The InChIKey is HUPKRGYLGJNPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO6S/c1-30-11-5-6-20(29)19-15-34-24(27-19)14-18(28)13-16-12-17(26)9-10-21(16)33-23-8-4-7-22(31-2)25(23)32-3/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3.
What are the key properties of 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one?
1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one has a molecular weight of 487.55 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 58541164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).