3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C20H19NO4S — CID 121225033

IUPAC3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1OC
InChIInChI=1S/C20H19NO4S/c1-24-17-8-4-7-15(19(17)25-2)13-5-3-6-14(11-13)16(12-18(22)23)20-21-9-10-26-20/h3-11,16H,12H2,1-2H3,(H,22,23)
InChIKeyYUNVHQSVLSQZCF-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.43
Rot. Bonds7

About 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225033) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID121225033
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1OC
InChIInChI=1S/C20H19NO4S/c1-24-17-8-4-7-15(19(17)25-2)13-5-3-6-14(11-13)16(12-18(22)23)20-21-9-10-26-20/h3-11,16H,12H2,1-2H3,(H,22,23)
InChIKeyYUNVHQSVLSQZCF-UHFFFAOYSA-N
XLogP4.43
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 121225033) is 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is COc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1OC.
What is the InChIKey of 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is YUNVHQSVLSQZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-24-17-8-4-7-15(19(17)25-2)13-5-3-6-14(11-13)16(12-18(22)23)20-21-9-10-26-20/h3-11,16H,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 369.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).