methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate

C27H28FNO7S — CID 58541152

IUPACmethyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
SMILESCOC(=O)CCCC(=O)Cc1csc(CC(=O)Cc2cc(F)ccc2Oc2cccc(OC)c2OC)n1
InChIInChI=1S/C27H28FNO7S/c1-33-23-7-5-8-24(27(23)35-3)36-22-11-10-18(28)12-17(22)13-21(31)15-25-29-19(16-37-25)14-20(30)6-4-9-26(32)34-2/h5,7-8,10-12,16H,4,6,9,13-15H2,1-3H3
InChIKeyNBPXQPDQCUVWBL-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.90
Rot. Bonds14

About methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate

methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate (PubChem CID 58541152) has the molecular formula C27H28FNO7S and a molecular weight of 529.59 g/mol. Its IUPAC name is methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
PubChem CID58541152
Molecular FormulaC27H28FNO7S
Molecular Weight529.59 g/mol
Exact Mass529.16
IUPAC Namemethyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
SMILESCOC(=O)CCCC(=O)Cc1csc(CC(=O)Cc2cc(F)ccc2Oc2cccc(OC)c2OC)n1
InChIInChI=1S/C27H28FNO7S/c1-33-23-7-5-8-24(27(23)35-3)36-22-11-10-18(28)12-17(22)13-21(31)15-25-29-19(16-37-25)14-20(30)6-4-9-26(32)34-2/h5,7-8,10-12,16H,4,6,9,13-15H2,1-3H3
InChIKeyNBPXQPDQCUVWBL-UHFFFAOYSA-N
XLogP4.90
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate with MolForge

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Related Compounds

2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid
CID 58541411
2-[2-[3-[2-(2-fluoro-6-methoxyphenoxy)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541135
ethyl 2-[3-[2-(2,3-dimethoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate
CID 58541231
ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate
CID 58541473
2-[2-[2-oxo-3-(2-phenoxyphenyl)propyl]-1,3-thiazol-4-yl]acetic acid
CID 58541221
2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148029
methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
CID 58147667
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
1-(2-methoxyphenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62797036
1-[2-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890244
2-[4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9169453

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate?
The IUPAC name of methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate (CID 58541152) is methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate.
What is the SMILES notation for methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate?
The canonical SMILES for methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate is COC(=O)CCCC(=O)Cc1csc(CC(=O)Cc2cc(F)ccc2Oc2cccc(OC)c2OC)n1.
What is the InChIKey of methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate?
The InChIKey is NBPXQPDQCUVWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO7S/c1-33-23-7-5-8-24(27(23)35-3)36-22-11-10-18(28)12-17(22)13-21(31)15-25-29-19(16-37-25)14-20(30)6-4-9-26(32)34-2/h5,7-8,10-12,16H,4,6,9,13-15H2,1-3H3.
What are the key properties of methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate?
methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate has a molecular weight of 529.59 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate is sourced from PubChem (CID 58541152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).