4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole

C37H28F6N2OS4 — CID 21044731

About 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole

4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole (PubChem CID 21044731) has the molecular formula C37H28F6N2OS4 and a molecular weight of 758.90 g/mol. Its IUPAC name is 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole
• PubChem CID: 21044731
• Molecular Formula: C37H28F6N2OS4
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.10
• IUPAC Name: 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole
• SMILES: CCc1nc(-c2ccc(-c3ccc(OC)cc3)cc2)sc1C1=C(c2sc(-c3ccc(-c4ccc(C)s4)s3)nc2CC)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C37H28F6N2OS4/c1-5-24-31(49-33(44-24)22-10-8-20(9-11-22)21-12-14-23(46-4)15-13-21)29-30(36(40,41)37(42,43)35(29,38)39)32-25(6-2)45-34(50-32)28-18-17-27(48-28)26-16-7-19(3)47-26/h7-18H,5-6H2,1-4H3
• InChIKey: AWNCAIFCDPYAIR-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 35.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole?

The IUPAC name of 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole (CID 21044731) is 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole.

What is the SMILES notation for 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole?

The canonical SMILES for 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole is CCc1nc(-c2ccc(-c3ccc(OC)cc3)cc2)sc1C1=C(c2sc(-c3ccc(-c4ccc(C)s4)s3)nc2CC)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole?

The InChIKey is AWNCAIFCDPYAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F6N2OS4/c1-5-24-31(49-33(44-24)22-10-8-20(9-11-22)21-12-14-23(46-4)15-13-21)29-30(36(40,41)37(42,43)35(29,38)39)32-25(6-2)45-34(50-32)28-18-17-27(48-28)26-16-7-19(3)47-26/h7-18H,5-6H2,1-4H3.

What are the key properties of 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole?

4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole has a molecular weight of 758.90 g/mol, XLogP of 12.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-5-[2-[4-ethyl-2-[4-(4-methoxyphenyl)phenyl]-1,3-thiazol-5-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 21044731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).