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

C21H21NO4S — CID 118533540

IUPAC3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(-c2ccc(OC)c(C(CC(=O)O)c3ncc(C)s3)c2)c1
InChIInChI=1S/C21H21NO4S/c1-13-12-22-21(27-13)18(11-20(23)24)17-10-15(7-8-19(17)26-3)14-5-4-6-16(9-14)25-2/h4-10,12,18H,11H2,1-3H3,(H,23,24)
InChIKeyHQDDFAXNNRSUEO-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.74
Rot. Bonds7

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

3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533540) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533540
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1cccc(-c2ccc(OC)c(C(CC(=O)O)c3ncc(C)s3)c2)c1
InChIInChI=1S/C21H21NO4S/c1-13-12-22-21(27-13)18(11-20(23)24)17-10-15(7-8-19(17)26-3)14-5-4-6-16(9-14)25-2/h4-10,12,18H,11H2,1-3H3,(H,23,24)
InChIKeyHQDDFAXNNRSUEO-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-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533540) is 3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1cccc(-c2ccc(OC)c(C(CC(=O)O)c3ncc(C)s3)c2)c1.
What is the InChIKey of 3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is HQDDFAXNNRSUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-12-22-21(27-13)18(11-20(23)24)17-10-15(7-8-19(17)26-3)14-5-4-6-16(9-14)25-2/h4-10,12,18H,11H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[2-methoxy-5-(3-methoxyphenyl)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-[2-methoxy-5-(3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).