(5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one

C19H17N3O2S — CID 12004752

IUPAC(5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESC=CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C19H17N3O2S/c1-3-11-25-19-21-17(12-14-5-4-10-20-13-14)18(23)22(19)15-6-8-16(24-2)9-7-15/h3-10,12-13H,1,11H2,2H3/b17-12-
InChIKeyDOWFLIQVTNMUAG-ATVHPVEESA-N
MW351.43 g/mol
LogP3.75
Rot. Bonds5

About (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one

(5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (PubChem CID 12004752) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
PubChem CID12004752
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name(5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
SMILESC=CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C19H17N3O2S/c1-3-11-25-19-21-17(12-14-5-4-10-20-13-14)18(23)22(19)15-6-8-16(24-2)9-7-15/h3-10,12-13H,1,11H2,2H3/b17-12-
InChIKeyDOWFLIQVTNMUAG-ATVHPVEESA-N
XLogP3.75
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The IUPAC name of (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one (CID 12004752) is (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is C=CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
The InChIKey is DOWFLIQVTNMUAG-ATVHPVEESA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-3-11-25-19-21-17(12-14-5-4-10-20-13-14)18(23)22(19)15-6-8-16(24-2)9-7-15/h3-10,12-13H,1,11H2,2H3/b17-12-.
What are the key properties of (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one?
(5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one has a molecular weight of 351.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 12004752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).