2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid

C22H19F3N2O5S2 — CID 68677417

About 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid

2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid (PubChem CID 68677417) has the molecular formula C22H19F3N2O5S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid
• PubChem CID: 68677417
• Molecular Formula: C22H19F3N2O5S2
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.07
• IUPAC Name: 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid
• SMILES: Cc1nc2cccc(S(=O)(=O)n3c(COC(C)(C)C(=O)O)cc4cc(C(F)(F)F)ccc43)c2s1
• InChI: InChI=1S/C22H19F3N2O5S2/c1-12-26-16-5-4-6-18(19(16)33-12)34(30,31)27-15(11-32-21(2,3)20(28)29)10-13-9-14(22(23,24)25)7-8-17(13)27/h4-10H,11H2,1-3H3,(H,28,29)
• InChIKey: OTRQQFCTIKRSLZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 98.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid (CID 68677417) is 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid is Cc1nc2cccc(S(=O)(=O)n3c(COC(C)(C)C(=O)O)cc4cc(C(F)(F)F)ccc43)c2s1.

What is the InChIKey of 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid?

The InChIKey is OTRQQFCTIKRSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5S2/c1-12-26-16-5-4-6-18(19(16)33-12)34(30,31)27-15(11-32-21(2,3)20(28)29)10-13-9-14(22(23,24)25)7-8-17(13)27/h4-10H,11H2,1-3H3,(H,28,29).

What are the key properties of 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid?

2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid has a molecular weight of 512.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 68677417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).