(5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C18H12N2O3S — CID 57403120

IUPAC(5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cccc(-c2ccc3c(c2)COC3=O)c1
InChIInChI=1S/C18H12N2O3S/c21-16-15(19-18(24)20-16)7-10-2-1-3-11(6-10)12-4-5-14-13(8-12)9-23-17(14)22/h1-8H,9H2,(H2,19,20,21,24)/b15-7+
InChIKeyHLUVRKWEBOWDSJ-VIZOYTHASA-N
MW336.37 g/mol
LogP2.37
Rot. Bonds2

About (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 57403120) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID57403120
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name(5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cccc(-c2ccc3c(c2)COC3=O)c1
InChIInChI=1S/C18H12N2O3S/c21-16-15(19-18(24)20-16)7-10-2-1-3-11(6-10)12-4-5-14-13(8-12)9-23-17(14)22/h1-8H,9H2,(H2,19,20,21,24)/b15-7+
InChIKeyHLUVRKWEBOWDSJ-VIZOYTHASA-N
XLogP2.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53259659
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 57397967
(5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 57401366
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]imidazolidine-2,4-dione
CID 53259660
(5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53259665
(5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 57397966
methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate
CID 72793031
1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide
CID 57394385
(5E)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 57401365
sodium (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one
CID 76317326
methyl 4-[(E)-(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]benzoate
CID 781359
(e,z)-5-{[4-(1-Oxo-1,3-dihydro-2-benzofuran-5-yl)-2-thienyl]methylene}-2-thioxo-4-imidazolidinone
CID 53259667

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 57403120) is (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1cccc(-c2ccc3c(c2)COC3=O)c1.
What is the InChIKey of (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HLUVRKWEBOWDSJ-VIZOYTHASA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-16-15(19-18(24)20-16)7-10-2-1-3-11(6-10)12-4-5-14-13(8-12)9-23-17(14)22/h1-8H,9H2,(H2,19,20,21,24)/b15-7+.
What are the key properties of (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 336.37 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 57403120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).