(5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one

C14H12N2O2S — CID 71299847

IUPAC(5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one
SMILESCSC1=N/C(=C\c2coc3ccccc23)C(=O)N1C
InChIInChI=1S/C14H12N2O2S/c1-16-13(17)11(15-14(16)19-2)7-9-8-18-12-6-4-3-5-10(9)12/h3-8H,1-2H3/b11-7-
InChIKeyCHYGFTXAXKAXPQ-XFFZJAGNSA-N
MW272.33 g/mol
LogP2.96
Rot. Bonds1

About (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one

(5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one (PubChem CID 71299847) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one
PubChem CID71299847
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name(5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one
SMILESCSC1=N/C(=C\c2coc3ccccc23)C(=O)N1C
InChIInChI=1S/C14H12N2O2S/c1-16-13(17)11(15-14(16)19-2)7-9-8-18-12-6-4-3-5-10(9)12/h3-8H,1-2H3/b11-7-
InChIKeyCHYGFTXAXKAXPQ-XFFZJAGNSA-N
XLogP2.96
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.96
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)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one?
The IUPAC name of (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one (CID 71299847) is (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one?
The canonical SMILES for (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one is CSC1=N/C(=C\c2coc3ccccc23)C(=O)N1C.
What is the InChIKey of (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one?
The InChIKey is CHYGFTXAXKAXPQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-16-13(17)11(15-14(16)19-2)7-9-8-18-12-6-4-3-5-10(9)12/h3-8H,1-2H3/b11-7-.
What are the key properties of (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one?
(5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one has a molecular weight of 272.33 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-methylsulfanylimidazol-4-one is sourced from PubChem (CID 71299847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).