3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid

C25H21F4NO3S2 — CID 143069304

About 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid

3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid (PubChem CID 143069304) has the molecular formula C25H21F4NO3S2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid
• PubChem CID: 143069304
• Molecular Formula: C25H21F4NO3S2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.09
• IUPAC Name: 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid
• SMILES: Cc1ccc2c(c1OCc1sc(-c3ccc(C(F)(F)F)c(F)c3)nc1C)CC=C(CCC(=O)O)S2
• InChI: InChI=1S/C25H21F4NO3S2/c1-13-3-9-20-17(7-5-16(34-20)6-10-22(31)32)23(13)33-12-21-14(2)30-24(35-21)15-4-8-18(19(26)11-15)25(27,28)29/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,31,32)
• InChIKey: FNTXOSGSVQSORS-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid?

The IUPAC name of 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid (CID 143069304) is 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid?

The canonical SMILES for 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid is Cc1ccc2c(c1OCc1sc(-c3ccc(C(F)(F)F)c(F)c3)nc1C)CC=C(CCC(=O)O)S2.

What is the InChIKey of 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid?

The InChIKey is FNTXOSGSVQSORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO3S2/c1-13-3-9-20-17(7-5-16(34-20)6-10-22(31)32)23(13)33-12-21-14(2)30-24(35-21)15-4-8-18(19(26)11-15)25(27,28)29/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,31,32).

What are the key properties of 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid?

3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid has a molecular weight of 523.57 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-6-methyl-4H-thiochromen-2-yl]propanoic acid is sourced from PubChem (CID 143069304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).