2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid

C24H22F3NO6S — CID 67119123

About 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid

2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 67119123) has the molecular formula C24H22F3NO6S and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid
• PubChem CID: 67119123
• Molecular Formula: C24H22F3NO6S
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.11
• IUPAC Name: 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)c1c(COc2ccc(-c3ncc(CC(=O)O)s3)cc2)ccc(C(F)(F)F)c1O
• InChI: InChI=1S/C24H22F3NO6S/c1-23(2,3)34-22(32)19-14(6-9-17(20(19)31)24(25,26)27)12-33-15-7-4-13(5-8-15)21-28-11-16(35-21)10-18(29)30/h4-9,11,31H,10,12H2,1-3H3,(H,29,30)
• InChIKey: BEGTUPDONZKVAZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 105.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid (CID 67119123) is 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid is CC(C)(C)OC(=O)c1c(COc2ccc(-c3ncc(CC(=O)O)s3)cc2)ccc(C(F)(F)F)c1O.

What is the InChIKey of 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid?

The InChIKey is BEGTUPDONZKVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO6S/c1-23(2,3)34-22(32)19-14(6-9-17(20(19)31)24(25,26)27)12-33-15-7-4-13(5-8-15)21-28-11-16(35-21)10-18(29)30/h4-9,11,31H,10,12H2,1-3H3,(H,29,30).

What are the key properties of 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid?

2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 509.50 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 67119123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).