3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid

C30H32FNO4S2 — CID 126589656

About 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid

3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 126589656) has the molecular formula C30H32FNO4S2 and a molecular weight of 553.72 g/mol. Its IUPAC name is 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 126589656
• Molecular Formula: C30H32FNO4S2
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.18
• IUPAC Name: 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2snc(COc3cccc(C(CC(=O)O)SC4CC4)c3)c2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C30H32FNO4S2/c1-30(2)13-5-8-23(30)28-25(32-38-29(28)22-15-19(35-3)9-12-24(22)31)17-36-20-7-4-6-18(14-20)26(16-27(33)34)37-21-10-11-21/h4,6-9,12,14-15,21,26H,5,10-11,13,16-17H2,1-3H3,(H,33,34)
• InChIKey: SMJAETQMMYXYEV-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid (CID 126589656) is 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2snc(COc3cccc(C(CC(=O)O)SC4CC4)c3)c2C2=CCCC2(C)C)c1.

What is the InChIKey of 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid?

The InChIKey is SMJAETQMMYXYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4S2/c1-30(2)13-5-8-23(30)28-25(32-38-29(28)22-15-19(35-3)9-12-24(22)31)17-36-20-7-4-6-18(14-20)26(16-27(33)34)37-21-10-11-21/h4,6-9,12,14-15,21,26H,5,10-11,13,16-17H2,1-3H3,(H,33,34).

What are the key properties of 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid?

3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 553.72 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 126589656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).