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

C21H20ClNO4S — CID 86281676

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

3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 86281676) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 86281676
• Molecular Formula: C21H20ClNO4S
• Molecular Weight: 417.91 g/mol
• Exact Mass: 417.08
• IUPAC Name: 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: COc1cccc(OC)c1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
• InChI: InChI=1S/C21H20ClNO4S/c1-12-11-23-21(28-12)16(10-19(24)25)13-7-14(9-15(22)8-13)20-17(26-2)5-4-6-18(20)27-3/h4-9,11,16H,10H2,1-3H3,(H,24,25)
• InChIKey: JSGKDCBYKMYMOY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.91
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The IUPAC name of 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 86281676) is 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

What is the SMILES notation for 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The canonical SMILES for 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1cccc(OC)c1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1.

What is the InChIKey of 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The InChIKey is JSGKDCBYKMYMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-12-11-23-21(28-12)16(10-19(24)25)13-7-14(9-15(22)8-13)20-17(26-2)5-4-6-18(20)27-3/h4-9,11,16H,10H2,1-3H3,(H,24,25).

What are the key properties of 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 417.91 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86281676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).