3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H35NO4S — CID 22647600

IUPAC3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1cc(C)c(OCCc2nc(-c3ccc(C(C)C)cc3)sc2C)c(C)c1)C(=O)O
InChIInChI=1S/C28H35NO4S/c1-7-32-25(28(30)31)16-21-14-18(4)26(19(5)15-21)33-13-12-24-20(6)34-27(29-24)23-10-8-22(9-11-23)17(2)3/h8-11,14-15,17,25H,7,12-13,16H2,1-6H3,(H,30,31)
InChIKeyIDSJBWKNJJEPBP-UHFFFAOYSA-N
MW481.66 g/mol
LogP6.51
Rot. Bonds11

About 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22647600) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22647600
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1cc(C)c(OCCc2nc(-c3ccc(C(C)C)cc3)sc2C)c(C)c1)C(=O)O
InChIInChI=1S/C28H35NO4S/c1-7-32-25(28(30)31)16-21-14-18(4)26(19(5)15-21)33-13-12-24-20(6)34-27(29-24)23-10-8-22(9-11-23)17(2)3/h8-11,14-15,17,25H,7,12-13,16H2,1-6H3,(H,30,31)
InChIKeyIDSJBWKNJJEPBP-UHFFFAOYSA-N
XLogP6.51
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
ethyl 2-[3-methyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
CID 86592778
3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid
CID 22647505
2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68558238
3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 22647439
ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
CID 68617209
methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate
CID 68616484
(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315
(2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 18343041
3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
CID 133237900
3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 68616726
2-ethoxy-3-(1H-indol-6-yl)propanoic acid
CID 22485680

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 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) is 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1cc(C)c(OCCc2nc(-c3ccc(C(C)C)cc3)sc2C)c(C)c1)C(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is IDSJBWKNJJEPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-7-32-25(28(30)31)16-21-14-18(4)26(19(5)15-21)33-13-12-24-20(6)34-27(29-24)23-10-8-22(9-11-23)17(2)3/h8-11,14-15,17,25H,7,12-13,16H2,1-6H3,(H,30,31).
What are the key properties of 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 481.66 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22647600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).