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

C17H15N3OS — CID 6364736

IUPAC(5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESCSC1=N/C(=C/c2cccnc2)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/b15-10+
InChIKeyMWFXTHSDPFAFRN-XNTDXEJSSA-N
MW309.39 g/mol
LogP3.18
Rot. Bonds3

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

(5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (PubChem CID 6364736) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
PubChem CID6364736
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESCSC1=N/C(=C/c2cccnc2)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/b15-10+
InChIKeyMWFXTHSDPFAFRN-XNTDXEJSSA-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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Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (CID 6364736) is (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The InChIKey is MWFXTHSDPFAFRN-XNTDXEJSSA-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/b15-10+.
What are the key properties of (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
(5E)-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 (5E)-3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 6364736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).