1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one

C28H26FN3OS — CID 123533976

IUPAC1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one
SMILESC=Cc1ccc(-n2cc(-c3ccc(F)cc3)nc2CC(=O)CCC2Cc3nc(C)sc3C2)cc1
InChIInChI=1S/C28H26FN3OS/c1-3-19-4-11-23(12-5-19)32-17-26(21-7-9-22(29)10-8-21)31-28(32)16-24(33)13-6-20-14-25-27(15-20)34-18(2)30-25/h3-5,7-12,17,20H,1,6,13-16H2,2H3
InChIKeyMNMKBRVYISMQJZ-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.39
Rot. Bonds8

About 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one

1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one (PubChem CID 123533976) has the molecular formula C28H26FN3OS and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one
PubChem CID123533976
Molecular FormulaC28H26FN3OS
Molecular Weight471.60 g/mol
Exact Mass471.18
IUPAC Name1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one
SMILESC=Cc1ccc(-n2cc(-c3ccc(F)cc3)nc2CC(=O)CCC2Cc3nc(C)sc3C2)cc1
InChIInChI=1S/C28H26FN3OS/c1-3-19-4-11-23(12-5-19)32-17-26(21-7-9-22(29)10-8-21)31-28(32)16-24(33)13-6-20-14-25-27(15-20)34-18(2)30-25/h3-5,7-12,17,20H,1,6,13-16H2,2H3
InChIKeyMNMKBRVYISMQJZ-UHFFFAOYSA-N
XLogP6.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one?
The IUPAC name of 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one (CID 123533976) is 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one.
What is the SMILES notation for 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one?
The canonical SMILES for 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one is C=Cc1ccc(-n2cc(-c3ccc(F)cc3)nc2CC(=O)CCC2Cc3nc(C)sc3C2)cc1.
What is the InChIKey of 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one?
The InChIKey is MNMKBRVYISMQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3OS/c1-3-19-4-11-23(12-5-19)32-17-26(21-7-9-22(29)10-8-21)31-28(32)16-24(33)13-6-20-14-25-27(15-20)34-18(2)30-25/h3-5,7-12,17,20H,1,6,13-16H2,2H3.
What are the key properties of 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one?
1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one has a molecular weight of 471.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethenylphenyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)butan-2-one is sourced from PubChem (CID 123533976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).