(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one

C15H16N2O2S — CID 5470566

IUPAC(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccco2)N=C1SC/C=C/C
InChIInChI=1S/C15H16N2O2S/c1-3-5-10-20-15-16-13(11-12-7-6-9-19-12)14(18)17(15)8-4-2/h3-7,9,11H,2,8,10H2,1H3/b5-3+,13-11-
InChIKeyVBPGFSQVLVYBNJ-CMSYKNKYSA-N
MW288.37 g/mol
LogP3.31
Rot. Bonds5

About (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one

(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one (PubChem CID 5470566) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one
PubChem CID5470566
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccco2)N=C1SC/C=C/C
InChIInChI=1S/C15H16N2O2S/c1-3-5-10-20-15-16-13(11-12-7-6-9-19-12)14(18)17(15)8-4-2/h3-7,9,11H,2,8,10H2,1H3/b5-3+,13-11-
InChIKeyVBPGFSQVLVYBNJ-CMSYKNKYSA-N
XLogP3.31
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.31
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 (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one?
The IUPAC name of (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one (CID 5470566) is (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one.
What is the SMILES notation for (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one?
The canonical SMILES for (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one is C=CCN1C(=O)/C(=C/c2ccco2)N=C1SC/C=C/C.
What is the InChIKey of (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one?
The InChIKey is VBPGFSQVLVYBNJ-CMSYKNKYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-5-10-20-15-16-13(11-12-7-6-9-19-12)14(18)17(15)8-4-2/h3-7,9,11H,2,8,10H2,1H3/b5-3+,13-11-.
What are the key properties of (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one?
(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one has a molecular weight of 288.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one is sourced from PubChem (CID 5470566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).