(5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one

C17H14N2OS2 — CID 12005097

IUPAC(5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one
SMILESC=CCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIInChI=1S/C17H14N2OS2/c1-2-9-22-17-18-15(11-13-8-10-21-12-13)16(20)19(17)14-6-4-3-5-7-14/h2-8,10-12H,1,9H2/b15-11+
InChIKeyWUHQPPOOHPMQMH-RVDMUPIBSA-N
MW326.45 g/mol
LogP4.41
Rot. Bonds4

About (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one

(5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one (PubChem CID 12005097) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one
PubChem CID12005097
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name(5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one
SMILESC=CCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIInChI=1S/C17H14N2OS2/c1-2-9-22-17-18-15(11-13-8-10-21-12-13)16(20)19(17)14-6-4-3-5-7-14/h2-8,10-12H,1,9H2/b15-11+
InChIKeyWUHQPPOOHPMQMH-RVDMUPIBSA-N
XLogP4.41
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one (CID 12005097) is (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one is C=CCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1.
What is the InChIKey of (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one?
The InChIKey is WUHQPPOOHPMQMH-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H14N2OS2/c1-2-9-22-17-18-15(11-13-8-10-21-12-13)16(20)19(17)14-6-4-3-5-7-14/h2-8,10-12H,1,9H2/b15-11+.
What are the key properties of (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one?
(5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one has a molecular weight of 326.45 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 12005097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).