3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one

C17H15N3OS — CID 2726690

IUPAC3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESCSC1=NC(=Cc2cccnc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15N3OS/c1-22-17-19-15(10-14-8-5-9-18-11-14)16(21)20(17)12-13-6-3-2-4-7-13/h2-11H,12H2,1H3
InChIKeyMWFXTHSDPFAFRN-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.18
Rot. Bonds3

About 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one

3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (PubChem CID 2726690) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
PubChem CID2726690
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESCSC1=NC(=Cc2cccnc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15N3OS/c1-22-17-19-15(10-14-8-5-9-18-11-14)16(21)20(17)12-13-6-3-2-4-7-13/h2-11H,12H2,1H3
InChIKeyMWFXTHSDPFAFRN-UHFFFAOYSA-N
XLogP3.18
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
CID 2726724
N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide
CID 125117529
2-[(4Z)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393441
2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393439
3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid
CID 53270271
3-benzyl-5-[(4-fluorophenyl)methylidene]-2-phenylimidazol-4-one
CID 1047059
8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
CID 71845911
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53294079
3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 73462930
(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one
CID 5469482
2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969805
(5Z)-3-ethyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838800

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The IUPAC name of 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (CID 2726690) is 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.
What is the SMILES notation for 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The canonical SMILES for 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is CSC1=NC(=Cc2cccnc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The InChIKey is MWFXTHSDPFAFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-22-17-19-15(10-14-8-5-9-18-11-14)16(21)20(17)12-13-6-3-2-4-7-13/h2-11H,12H2,1H3.
What are the key properties of 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one has a molecular weight of 309.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 2726690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).