3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one

C18H14Cl2N2OS — CID 2726724

IUPAC3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
SMILESCSC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2OS/c1-24-18-21-16(10-12-2-6-14(19)7-3-12)17(23)22(18)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3
InChIKeyICBBAWYEDQWVDJ-UHFFFAOYSA-N
MW377.30 g/mol
LogP5.10
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one

3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one (PubChem CID 2726724) has the molecular formula C18H14Cl2N2OS and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
PubChem CID2726724
Molecular FormulaC18H14Cl2N2OS
Molecular Weight377.30 g/mol
Exact Mass376.02
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
SMILESCSC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2OS/c1-24-18-21-16(10-12-2-6-14(19)7-3-12)17(23)22(18)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3
InChIKeyICBBAWYEDQWVDJ-UHFFFAOYSA-N
XLogP5.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.30
LogP ≤ 55.10
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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Related Compounds

(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one
CID 5469482
3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
CID 2726690
3-benzyl-5-[(4-fluorophenyl)methylidene]-2-phenylimidazol-4-one
CID 1047059
2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393439
2-[(4Z)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393441
(5Z)-5-[(4-chlorophenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)imidazol-4-one
CID 18532298
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11152628
4-((4-Chlorophenyl)methylene)-5-oxo-2-selenoxo-1-imidazolidineacetic acid
CID 6435390
(5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
CID 6051293
(5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one
CID 11235487
3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]imidazolidine-2,4-dione
CID 2925774

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one (CID 2726724) is 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one is CSC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one?
The InChIKey is ICBBAWYEDQWVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2OS/c1-24-18-21-16(10-12-2-6-14(19)7-3-12)17(23)22(18)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one?
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one has a molecular weight of 377.30 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one is sourced from PubChem (CID 2726724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).