1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one

C20H17F2NO4S — CID 58541241

IUPAC1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCOc1cccc(Oc2cc(F)c(F)cc2CC(=O)Cc2nccs2)c1OC
InChIInChI=1S/C20H17F2NO4S/c1-25-16-4-3-5-17(20(16)26-2)27-18-11-15(22)14(21)9-12(18)8-13(24)10-19-23-6-7-28-19/h3-7,9,11H,8,10H2,1-2H3
InChIKeyORQPSKPTIIDYAQ-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.59
Rot. Bonds8

About 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one

1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 58541241) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID58541241
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCOc1cccc(Oc2cc(F)c(F)cc2CC(=O)Cc2nccs2)c1OC
InChIInChI=1S/C20H17F2NO4S/c1-25-16-4-3-5-17(20(16)26-2)27-18-11-15(22)14(21)9-12(18)8-13(24)10-19-23-6-7-28-19/h3-7,9,11H,8,10H2,1-2H3
InChIKeyORQPSKPTIIDYAQ-UHFFFAOYSA-N
XLogP4.59
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Fluoro-5-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929743
[2-Fluoro-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46930163
2-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541151
Methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
CID 58541152
1-[2-(2,6-Difluorophenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541161
1-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one
CID 58541164
1-(1,3-Thiazol-2-yl)-3-[2-(2,4,6-trifluorophenoxy)phenyl]propan-2-one
CID 58541173
1-[5-Fluoro-2-(2-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541175
1-[5-Fluoro-2-[2-(trifluoromethyl)phenoxy]phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541180
1-[5-Fluoro-2-(4-fluorophenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541199
1-[2-(2-Fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541216
1-(1,3-Thiazol-2-yl)-3-[2-[2-(trifluoromethyl)phenoxy]phenyl]propan-2-one
CID 58541236

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one (CID 58541241) is 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one is COc1cccc(Oc2cc(F)c(F)cc2CC(=O)Cc2nccs2)c1OC.
What is the InChIKey of 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is ORQPSKPTIIDYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-25-16-4-3-5-17(20(16)26-2)27-18-11-15(22)14(21)9-12(18)8-13(24)10-19-23-6-7-28-19/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 405.42 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 58541241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).