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

C39H28F6N2O2S2 — CID 21044734

IUPAC5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole
SMILESCOc1ccc(-c2ccc(-c3nc(C)c(C4=C(c5sc(-c6ccc(-c7ccc(OC)cc7)cc6)nc5C)C(F)(F)C(F)(F)C4(F)F)s3)cc2)cc1
InChIInChI=1S/C39H28F6N2O2S2/c1-21-33(50-35(46-21)27-9-5-23(6-10-27)25-13-17-29(48-3)18-14-25)31-32(38(42,43)39(44,45)37(31,40)41)34-22(2)47-36(51-34)28-11-7-24(8-12-28)26-15-19-30(49-4)20-16-26/h5-20H,1-4H3
InChIKeyOUKKTXKDTVDSKM-UHFFFAOYSA-N
MW734.79 g/mol
LogP11.73
Rot. Bonds8

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

5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole (PubChem CID 21044734) has the molecular formula C39H28F6N2O2S2 and a molecular weight of 734.79 g/mol. Its IUPAC name is 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole
PubChem CID21044734
Molecular FormulaC39H28F6N2O2S2
Molecular Weight734.79 g/mol
Exact Mass734.15
IUPAC Name5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole
SMILESCOc1ccc(-c2ccc(-c3nc(C)c(C4=C(c5sc(-c6ccc(-c7ccc(OC)cc7)cc6)nc5C)C(F)(F)C(F)(F)C4(F)F)s3)cc2)cc1
InChIInChI=1S/C39H28F6N2O2S2/c1-21-33(50-35(46-21)27-9-5-23(6-10-27)25-13-17-29(48-3)18-14-25)31-32(38(42,43)39(44,45)37(31,40)41)34-22(2)47-36(51-34)28-11-7-24(8-12-28)26-15-19-30(49-4)20-16-26/h5-20H,1-4H3
InChIKeyOUKKTXKDTVDSKM-UHFFFAOYSA-N
XLogP11.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.79
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Itazigrel
CID 51087
2-(p-Fluorophenyl)-4,5-bis(p-methoxyphenyl)thiazole
CID 3062249
5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
CID 16746036
5-(4-Methoxyphenyl)-4-methyl-2-(4-methylphenyl)-1,3-thiazole
CID 118719704
4,5-Bis(4-methoxyphenyl)-2-methyl-1,3-thiazole
CID 13015377
2-Isopropyl-4,5-bis(p-methoxyphenyl)thiazole
CID 13015383
4-[4-(4-Methoxyphenyl)phenyl]-2,5-dimethyl-1,3-thiazole
CID 134142002
4-[4-(3,4-Dimethoxyphenyl)phenyl]-2,5-dimethyl-1,3-thiazole
CID 134147536
4-[4-(3-Methoxyphenyl)phenyl]-2,5-dimethyl-1,3-thiazole
CID 134148425
4-(4-Methoxyphenyl)-2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,3-thiazole
CID 155562858
5,5'-(3,3,4,4,5,5-Hexafluoro-1-cyclopentene-1,2-diyl)bis[2-(4-methoxyphenyl)-4-methylthiazole]
CID 21044735
2-(4-Methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 53243228

Frequently Asked Questions

What is the IUPAC name of 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole (CID 21044734) is 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole is COc1ccc(-c2ccc(-c3nc(C)c(C4=C(c5sc(-c6ccc(-c7ccc(OC)cc7)cc6)nc5C)C(F)(F)C(F)(F)C4(F)F)s3)cc2)cc1.
What is the InChIKey of 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole?
The InChIKey is OUKKTXKDTVDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F6N2O2S2/c1-21-33(50-35(46-21)27-9-5-23(6-10-27)25-13-17-29(48-3)18-14-25)31-32(38(42,43)39(44,45)37(31,40)41)34-22(2)47-36(51-34)28-11-7-24(8-12-28)26-15-19-30(49-4)20-16-26/h5-20H,1-4H3.
What are the key properties of 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole?
5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole has a molecular weight of 734.79 g/mol, XLogP of 11.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3,4,4,5,5-hexafluoro-2-[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl]cyclopenten-1-yl]-2-[4-(4-methoxyphenyl)phenyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 21044734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).