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

C16H13N3OS — CID 12005049

IUPAC(5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H13N3OS/c1-21-16-18-14(10-12-6-5-9-17-11-12)15(20)19(16)13-7-3-2-4-8-13/h2-11H,1H3/b14-10-
InChIKeyDXUYSQYHGGVVCD-UVTDQMKNSA-N
MW295.37 g/mol
LogP3.19
Rot. Bonds2

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

(5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (PubChem CID 12005049) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
PubChem CID12005049
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name(5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H13N3OS/c1-21-16-18-14(10-12-6-5-9-17-11-12)15(20)19(16)13-7-3-2-4-8-13/h2-11H,1H3/b14-10-
InChIKeyDXUYSQYHGGVVCD-UVTDQMKNSA-N
XLogP3.19
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.19
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 (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The IUPAC name of (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (CID 12005049) is (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is CSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The InChIKey is DXUYSQYHGGVVCD-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-21-16-18-14(10-12-6-5-9-17-11-12)15(20)19(16)13-7-3-2-4-8-13/h2-11H,1H3/b14-10-.
What are the key properties of (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
(5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one has a molecular weight of 295.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-methylsulfanyl-3-phenyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 12005049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).