5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one

C26H16Cl2FN3O2S — CID 71954593

IUPAC5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one
SMILESO=C(CSC1=NC(=Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)c1c[nH]c2ccccc12
InChIInChI=1S/C26H16Cl2FN3O2S/c27-18-10-9-15(11-19(18)28)12-22-25(34)32(23-8-4-2-6-20(23)29)26(31-22)35-14-24(33)17-13-30-21-7-3-1-5-16(17)21/h1-13,30H,14H2
InChIKeyVRLKZHZILDCBHS-UHFFFAOYSA-N
MW524.40 g/mol
LogP6.97
Rot. Bonds5

About 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one

5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one (PubChem CID 71954593) has the molecular formula C26H16Cl2FN3O2S and a molecular weight of 524.40 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one
PubChem CID71954593
Molecular FormulaC26H16Cl2FN3O2S
Molecular Weight524.40 g/mol
Exact Mass523.03
IUPAC Name5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one
SMILESO=C(CSC1=NC(=Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)c1c[nH]c2ccccc12
InChIInChI=1S/C26H16Cl2FN3O2S/c27-18-10-9-15(11-19(18)28)12-22-25(34)32(23-8-4-2-6-20(23)29)26(31-22)35-14-24(33)17-13-30-21-7-3-1-5-16(17)21/h1-13,30H,14H2
InChIKeyVRLKZHZILDCBHS-UHFFFAOYSA-N
XLogP6.97
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one (CID 71954593) is 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one is O=C(CSC1=NC(=Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)c1c[nH]c2ccccc12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one?
The InChIKey is VRLKZHZILDCBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FN3O2S/c27-18-10-9-15(11-19(18)28)12-22-25(34)32(23-8-4-2-6-20(23)29)26(31-22)35-14-24(33)17-13-30-21-7-3-1-5-16(17)21/h1-13,30H,14H2.
What are the key properties of 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one?
5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one has a molecular weight of 524.40 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one is sourced from PubChem (CID 71954593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).