2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid

C23H18F3NO3S2 — CID 10322783

About 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid

2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 10322783) has the molecular formula C23H18F3NO3S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid
• PubChem CID: 10322783
• Molecular Formula: C23H18F3NO3S2
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.07
• IUPAC Name: 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid
• SMILES: Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc2scc(CC(=O)O)c12
• InChI: InChI=1S/C23H18F3NO3S2/c1-13-17(27-22(32-13)14-5-7-16(8-6-14)23(24,25)26)9-10-30-18-3-2-4-19-21(18)15(12-31-19)11-20(28)29/h2-8,12H,9-11H2,1H3,(H,28,29)
• InChIKey: WIQOXDNRSDXZIA-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid?

The IUPAC name of 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid (CID 10322783) is 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid is Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc2scc(CC(=O)O)c12.

What is the InChIKey of 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid?

The InChIKey is WIQOXDNRSDXZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3S2/c1-13-17(27-22(32-13)14-5-7-16(8-6-14)23(24,25)26)9-10-30-18-3-2-4-19-21(18)15(12-31-19)11-20(28)29/h2-8,12H,9-11H2,1H3,(H,28,29).

What are the key properties of 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid?

2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 477.53 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 10322783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).