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

C24H23ClN2O3S — CID 129094479

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

3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 129094479) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 129094479
• Molecular Formula: C24H23ClN2O3S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.11
• IUPAC Name: 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: COc1ccc(C(C)(C)C#N)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
• InChI: InChI=1S/C24H23ClN2O3S/c1-14-12-27-23(31-14)20(11-22(28)29)16-7-15(8-18(25)9-16)19-10-17(24(2,3)13-26)5-6-21(19)30-4/h5-10,12,20H,11H2,1-4H3,(H,28,29)
• InChIKey: SQEJJXWPOKCZOD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 83.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 129094479) is 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

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

The canonical SMILES for 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(C(C)(C)C#N)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1.

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

The InChIKey is SQEJJXWPOKCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-14-12-27-23(31-14)20(11-22(28)29)16-7-15(8-18(25)9-16)19-10-17(24(2,3)13-26)5-6-21(19)30-4/h5-10,12,20H,11H2,1-4H3,(H,28,29).

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

3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 454.98 g/mol, XLogP of 6.19, 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-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 129094479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).