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

C21H19ClN2O4S — CID 121225073

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

3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 121225073) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 121225073
• Molecular Formula: C21H19ClN2O4S
• Molecular Weight: 430.91 g/mol
• Exact Mass: 430.08
• IUPAC Name: 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: COc1cc(C(N)=O)ccc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
• InChI: InChI=1S/C21H19ClN2O4S/c1-11-10-24-21(29-11)17(9-19(25)26)14-5-13(6-15(22)7-14)16-4-3-12(20(23)27)8-18(16)28-2/h3-8,10,17H,9H2,1-2H3,(H2,23,27)(H,25,26)
• InChIKey: IERYJCSCCZRZGU-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.91
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The IUPAC name of 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 121225073) is 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

What is the SMILES notation for 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The canonical SMILES for 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1cc(C(N)=O)ccc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1.

What is the InChIKey of 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The InChIKey is IERYJCSCCZRZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-11-10-24-21(29-11)17(9-19(25)26)14-5-13(6-15(22)7-14)16-4-3-12(20(23)27)8-18(16)28-2/h3-8,10,17H,9H2,1-2H3,(H2,23,27)(H,25,26).

What are the key properties of 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 430.91 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).