4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole

C30H19F6NS2 — CID 174425306

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole
SMILESCc1cccc(-c2ccc3cc(C4=C(c5nc(-c6ccccc6)sc5C)C(F)(F)C(F)(F)C4(F)F)sc3c2)c1
InChIInChI=1S/C30H19F6NS2/c1-16-7-6-10-19(13-16)20-11-12-21-15-23(39-22(21)14-20)24-25(29(33,34)30(35,36)28(24,31)32)26-17(2)38-27(37-26)18-8-4-3-5-9-18/h3-15H,1-2H3
InChIKeyQXKBCINRWCBGBN-UHFFFAOYSA-N
MW571.61 g/mol
LogP10.14
Rot. Bonds4

About 4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole

4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole (PubChem CID 174425306) has the molecular formula C30H19F6NS2 and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole
PubChem CID174425306
Molecular FormulaC30H19F6NS2
Molecular Weight571.61 g/mol
Exact Mass571.09
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole
SMILESCc1cccc(-c2ccc3cc(C4=C(c5nc(-c6ccccc6)sc5C)C(F)(F)C(F)(F)C4(F)F)sc3c2)c1
InChIInChI=1S/C30H19F6NS2/c1-16-7-6-10-19(13-16)20-11-12-21-15-23(39-22(21)14-20)24-25(29(33,34)30(35,36)28(24,31)32)26-17(2)38-27(37-26)18-8-4-3-5-9-18/h3-15H,1-2H3
InChIKeyQXKBCINRWCBGBN-UHFFFAOYSA-N
XLogP10.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 510.14
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-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole (CID 174425306) is 4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-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-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole is Cc1cccc(-c2ccc3cc(C4=C(c5nc(-c6ccccc6)sc5C)C(F)(F)C(F)(F)C4(F)F)sc3c2)c1.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole?
The InChIKey is QXKBCINRWCBGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F6NS2/c1-16-7-6-10-19(13-16)20-11-12-21-15-23(39-22(21)14-20)24-25(29(33,34)30(35,36)28(24,31)32)26-17(2)38-27(37-26)18-8-4-3-5-9-18/h3-15H,1-2H3.
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole?
4-[3,3,4,4,5,5-hexafluoro-2-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole has a molecular weight of 571.61 g/mol, XLogP of 10.14, 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-[6-(3-methylphenyl)-1-benzothiophen-2-yl]cyclopenten-1-yl]-5-methyl-2-phenyl-1,3-thiazole is sourced from PubChem (CID 174425306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).