3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one

C27H18ClF3N2OS — CID 3833885

IUPAC3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccc(C(F)(F)F)cc2)N1CCc1cc2ccccc2s1
InChIInChI=1S/C27H18ClF3N2OS/c28-21-11-5-17(6-12-21)15-23-26(34)33(14-13-22-16-19-3-1-2-4-24(19)35-22)25(32-23)18-7-9-20(10-8-18)27(29,30)31/h1-12,15-16H,13-14H2
InChIKeyXVKCRGXXSNUGTM-UHFFFAOYSA-N
MW510.97 g/mol
LogP7.45
Rot. Bonds5

About 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one

3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one (PubChem CID 3833885) has the molecular formula C27H18ClF3N2OS and a molecular weight of 510.97 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one
PubChem CID3833885
Molecular FormulaC27H18ClF3N2OS
Molecular Weight510.97 g/mol
Exact Mass510.08
IUPAC Name3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccc(C(F)(F)F)cc2)N1CCc1cc2ccccc2s1
InChIInChI=1S/C27H18ClF3N2OS/c28-21-11-5-17(6-12-21)15-23-26(34)33(14-13-22-16-19-3-1-2-4-24(19)35-22)25(32-23)18-7-9-20(10-8-18)27(29,30)31/h1-12,15-16H,13-14H2
InChIKeyXVKCRGXXSNUGTM-UHFFFAOYSA-N
XLogP7.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one?
The IUPAC name of 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one (CID 3833885) is 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one.
What is the SMILES notation for 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one?
The canonical SMILES for 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one is O=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccc(C(F)(F)F)cc2)N1CCc1cc2ccccc2s1.
What is the InChIKey of 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one?
The InChIKey is XVKCRGXXSNUGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N2OS/c28-21-11-5-17(6-12-21)15-23-26(34)33(14-13-22-16-19-3-1-2-4-24(19)35-22)25(32-23)18-7-9-20(10-8-18)27(29,30)31/h1-12,15-16H,13-14H2.
What are the key properties of 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one?
3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one has a molecular weight of 510.97 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one is sourced from PubChem (CID 3833885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).