2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid
C108H79F15N8O19S5 — CID 159637613
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2scnc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2cc[nH]c12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2scnc12
InChIInChI=1S/C22H17F3N2O3S.C22H16F3NO5.C22H16F3NO4S.C21H15F3N2O4S.C21H15F3N2O3S2/c1-12-17(30-21(27-12)14-2-4-16(5-3-14)22(23,24)25)11-31-18-9-13(10-19(28)29)8-15-6-7-26-20(15)18;1-12-19(31-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-30-18-9-13(10-20(27)28)8-17-16(18)6-7-29-17;1-12-18(30-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-31-19-9-13(10-20(27)28)8-17-16(19)6-7-29-17;1-11-16(30-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-29-15-6-12(8-18(27)28)7-17-19(15)25-10-31-17;1-11-15(29-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-30-16-6-12(8-18(27)28)7-17-19(16)25-10-31-17/h2-9,26H,10-11H2,1H3,(H,28,29);2*2-9H,10-11H2,1H3,(H,27,28);2*2-7,10H,8-9H2,1H3,(H,27,28)
InChIKeyMPYADCPQFFGWQA-UHFFFAOYSA-N
MW2238.16 g/mol
LogP29.71
Rot. Bonds30
About 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid
2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid (PubChem CID 159637613) has the molecular formula C108H79F15N8O19S5 and a molecular weight of 2238.16 g/mol. Its IUPAC name is 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid |
|---|---|
| PubChem CID | 159637613 |
| Molecular Formula | C108H79F15N8O19S5 |
| Molecular Weight | 2238.16 g/mol |
| Exact Mass | 2236.38 |
| IUPAC Name | 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid |
| SMILES | Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2scnc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2cc[nH]c12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2scnc12 |
| InChI | InChI=1S/C22H17F3N2O3S.C22H16F3NO5.C22H16F3NO4S.C21H15F3N2O4S.C21H15F3N2O3S2/c1-12-17(30-21(27-12)14-2-4-16(5-3-14)22(23,24)25)11-31-18-9-13(10-19(28)29)8-15-6-7-26-20(15)18;1-12-19(31-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-30-18-9-13(10-20(27)28)8-17-16(18)6-7-29-17;1-12-18(30-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-31-19-9-13(10-20(27)28)8-17-16(19)6-7-29-17;1-11-16(30-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-29-15-6-12(8-18(27)28)7-17-19(15)25-10-31-17;1-11-15(29-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-30-16-6-12(8-18(27)28)7-17-19(16)25-10-31-17/h2-9,26H,10-11H2,1H3,(H,28,29);2*2-9H,10-11H2,1H3,(H,27,28);2*2-7,10H,8-9H2,1H3,(H,27,28) |
| InChIKey | MPYADCPQFFGWQA-UHFFFAOYSA-N |
| XLogP | 29.71 |
| TPSA | 402.96 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2238.16 |
| LogP ≤ 5 | 29.71 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid (CID 159637613) is 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2scnc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2cc[nH]c12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2scnc12.
What is the InChIKey of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid?
The InChIKey is MPYADCPQFFGWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S.C22H16F3NO5.C22H16F3NO4S.C21H15F3N2O4S.C21H15F3N2O3S2/c1-12-17(30-21(27-12)14-2-4-16(5-3-14)22(23,24)25)11-31-18-9-13(10-19(28)29)8-15-6-7-26-20(15)18;1-12-19(31-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-30-18-9-13(10-20(27)28)8-17-16(18)6-7-29-17;1-12-18(30-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-31-19-9-13(10-20(27)28)8-17-16(19)6-7-29-17;1-11-16(30-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-29-15-6-12(8-18(27)28)7-17-19(15)25-10-31-17;1-11-15(29-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-30-16-6-12(8-18(27)28)7-17-19(16)25-10-31-17/h2-9,26H,10-11H2,1H3,(H,28,29);2*2-9H,10-11H2,1H3,(H,27,28);2*2-7,10H,8-9H2,1H3,(H,27,28).
What are the key properties of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid?
2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid has a molecular weight of 2238.16 g/mol, XLogP of 29.71, 30 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 159637613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159637613 — identifiers, structure, computed properties (public domain)
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