3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid

C24H24FNO6S — CID 22647505

IUPAC3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCc2nc(-c3ccc4c(c3)OCO4)sc2C)c(F)c1)C(=O)O
InChIInChI=1S/C24H24FNO6S/c1-3-29-22(24(27)28)11-15-4-6-19(17(25)10-15)30-9-8-18-14(2)33-23(26-18)16-5-7-20-21(12-16)32-13-31-20/h4-7,10,12,22H,3,8-9,11,13H2,1-2H3,(H,27,28)
InChIKeyNLTYOBAMPVZRIV-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.64
Rot. Bonds10

About 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid (PubChem CID 22647505) has the molecular formula C24H24FNO6S and a molecular weight of 473.52 g/mol. Its IUPAC name is 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid
PubChem CID22647505
Molecular FormulaC24H24FNO6S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCc2nc(-c3ccc4c(c3)OCO4)sc2C)c(F)c1)C(=O)O
InChIInChI=1S/C24H24FNO6S/c1-3-29-22(24(27)28)11-15-4-6-19(17(25)10-15)30-9-8-18-14(2)33-23(26-18)16-5-7-20-21(12-16)32-13-31-20/h4-7,10,12,22H,3,8-9,11,13H2,1-2H3,(H,27,28)
InChIKeyNLTYOBAMPVZRIV-UHFFFAOYSA-N
XLogP4.64
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
CID 22647431
2-ethoxy-3-[3-fluoro-4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 22647537
3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22647600
2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 10344597
3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 22647439
(2S)-2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10273971
methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate
CID 68616484
ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
CID 68617209
2-ethoxy-3-[3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propanoic acid
CID 142176240
ethyl 2-[3-methyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
CID 86592778
potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide
CID 172716536
2-ethoxy-3-(1H-indol-6-yl)propanoic acid
CID 22485680

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid (CID 22647505) is 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCc2nc(-c3ccc4c(c3)OCO4)sc2C)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid?
The InChIKey is NLTYOBAMPVZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO6S/c1-3-29-22(24(27)28)11-15-4-6-19(17(25)10-15)30-9-8-18-14(2)33-23(26-18)16-5-7-20-21(12-16)32-13-31-20/h4-7,10,12,22H,3,8-9,11,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid has a molecular weight of 473.52 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22647505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).