4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole

C108H80F24N8O8S8 — CID 139046228

About 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole

4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole (PubChem CID 139046228) has the molecular formula C108H80F24N8O8S8 and a molecular weight of 2330.36 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole
• PubChem CID: 139046228
• Molecular Formula: C108H80F24N8O8S8
• Molecular Weight: 2330.36 g/mol
• Exact Mass: 2328.35
• IUPAC Name: 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole
• SMILES: COc1ccc(-c2nc(C3=C(c4nc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.COc1ccc(-c2nc(C3=C(c4nc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.COc1ccc(-c2nc(C3=C(c4nc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.COc1ccc(-c2nc(C3=C(c4nc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
• InChI: InChI=1S/4C27H20F6N2O2S2/c4*1-13-21(34-23(38-13)15-5-9-17(36-3)10-6-15)19-20(26(30,31)27(32,33)25(19,28)29)22-14(2)39-24(35-22)16-7-11-18(37-4)12-8-16/h4*5-12H,1-4H3
• InChIKey: KWNLUPJEQFJXEF-UHFFFAOYSA-N
• XLogP: 33.59
• TPSA: 176.96 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2330.36
LogP ≤ 5	33.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole?

The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole (CID 139046228) is 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole.

What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole?

The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole is COc1ccc(-c2nc(C3=C(c4nc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.COc1ccc(-c2nc(C3=C(c4nc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.COc1ccc(-c2nc(C3=C(c4nc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.COc1ccc(-c2nc(C3=C(c4nc(-c5ccc(OC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.

What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole?

The InChIKey is KWNLUPJEQFJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C27H20F6N2O2S2/c4*1-13-21(34-23(38-13)15-5-9-17(36-3)10-6-15)19-20(26(30,31)27(32,33)25(19,28)29)22-14(2)39-24(35-22)16-7-11-18(37-4)12-8-16/h4*5-12H,1-4H3.

What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole?

4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole has a molecular weight of 2330.36 g/mol, XLogP of 33.59, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 139046228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).