(5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one

C17H14ClN3OS — CID 6364737

IUPAC(5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESCSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3OS/c1-23-17-20-15(9-13-3-2-8-19-10-13)16(22)21(17)11-12-4-6-14(18)7-5-12/h2-10H,11H2,1H3/b15-9+
InChIKeyAMZUCKSNNVOOGV-OQLLNIDSSA-N
MW343.84 g/mol
LogP3.84
Rot. Bonds3

About (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one

(5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (PubChem CID 6364737) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
PubChem CID6364737
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name(5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESCSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3OS/c1-23-17-20-15(9-13-3-2-8-19-10-13)16(22)21(17)11-12-4-6-14(18)7-5-12/h2-10H,11H2,1H3/b15-9+
InChIKeyAMZUCKSNNVOOGV-OQLLNIDSSA-N
XLogP3.84
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.84
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-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (CID 6364737) is (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The InChIKey is AMZUCKSNNVOOGV-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-23-17-20-15(9-13-3-2-8-19-10-13)16(22)21(17)11-12-4-6-14(18)7-5-12/h2-10H,11H2,1H3/b15-9+.
What are the key properties of (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
(5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one has a molecular weight of 343.84 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-chlorophenyl)methyl]-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 6364737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).