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

C26H17F6NS2 — CID 16753236

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2nc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H17F6NS2/c1-14-18(13-19(34-14)16-9-5-3-6-10-16)20-21(25(29,30)26(31,32)24(20,27)28)22-15(2)35-23(33-22)17-11-7-4-8-12-17/h3-13H,1-2H3
InChIKeyMNDCPAVLONAWNA-UHFFFAOYSA-N
MW521.55 g/mol
LogP8.99
Rot. Bonds4

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

4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole (PubChem CID 16753236) has the molecular formula C26H17F6NS2 and a molecular weight of 521.55 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole
PubChem CID16753236
Molecular FormulaC26H17F6NS2
Molecular Weight521.55 g/mol
Exact Mass521.07
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2nc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H17F6NS2/c1-14-18(13-19(34-14)16-9-5-3-6-10-16)20-21(25(29,30)26(31,32)24(20,27)28)22-15(2)35-23(33-22)17-11-7-4-8-12-17/h3-13H,1-2H3
InChIKeyMNDCPAVLONAWNA-UHFFFAOYSA-N
XLogP8.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole (CID 16753236) is 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole is Cc1sc(-c2ccccc2)cc1C1=C(c2nc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole?
The InChIKey is MNDCPAVLONAWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6NS2/c1-14-18(13-19(34-14)16-9-5-3-6-10-16)20-21(25(29,30)26(31,32)24(20,27)28)22-15(2)35-23(33-22)17-11-7-4-8-12-17/h3-13H,1-2H3.
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole?
4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole has a molecular weight of 521.55 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole is sourced from PubChem (CID 16753236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).