3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C21H21NO4S — CID 86281809

IUPAC3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(OC)c1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C21H21NO4S/c1-13-12-22-21(27-13)16(11-19(23)24)14-6-4-7-15(10-14)20-17(25-2)8-5-9-18(20)26-3/h4-10,12,16H,11H2,1-3H3,(H,23,24)
InChIKeySUIUYOOVEAPDAA-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.74
Rot. Bonds7

About 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 86281809) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID86281809
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(OC)c1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C21H21NO4S/c1-13-12-22-21(27-13)16(11-19(23)24)14-6-4-7-15(10-14)20-17(25-2)8-5-9-18(20)26-3/h4-10,12,16H,11H2,1-3H3,(H,23,24)
InChIKeySUIUYOOVEAPDAA-UHFFFAOYSA-N
XLogP4.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 86281809) is 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1cccc(OC)c1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1.
What is the InChIKey of 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is SUIUYOOVEAPDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-12-22-21(27-13)16(11-19(23)24)14-6-4-7-15(10-14)20-17(25-2)8-5-9-18(20)26-3/h4-10,12,16H,11H2,1-3H3,(H,23,24).
What are the key properties of 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 383.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86281809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).