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2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid

C25H29NO5S — CID 22647431

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2nc(-c3ccc(OC)cc3)sc2C)c(C)c1)C(=O)O
InChIInChI=1S/C25H29NO5S/c1-5-30-23(25(27)28)15-18-6-11-22(16(2)14-18)31-13-12-21-17(3)32-24(26-21)19-7-9-20(29-4)10-8-19/h6-11,14,23H,5,12-13,15H2,1-4H3,(H,27,28)
InChIKeyVGZHFBNFKUEETQ-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.09
Rot. Bonds11

About 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid (PubChem CID 22647431) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
PubChem CID22647431
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2nc(-c3ccc(OC)cc3)sc2C)c(C)c1)C(=O)O
InChIInChI=1S/C25H29NO5S/c1-5-30-23(25(27)28)15-18-6-11-22(16(2)14-18)31-13-12-21-17(3)32-24(26-21)19-7-9-20(29-4)10-8-19/h6-11,14,23H,5,12-13,15H2,1-4H3,(H,27,28)
InChIKeyVGZHFBNFKUEETQ-UHFFFAOYSA-N
XLogP5.09
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid (CID 22647431) is 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid is CCOC(Cc1ccc(OCCc2nc(-c3ccc(OC)cc3)sc2C)c(C)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid?
The InChIKey is VGZHFBNFKUEETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-5-30-23(25(27)28)15-18-6-11-22(16(2)14-18)31-13-12-21-17(3)32-24(26-21)19-7-9-20(29-4)10-8-19/h6-11,14,23H,5,12-13,15H2,1-4H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid has a molecular weight of 455.58 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 22647431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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