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

C18H12N2O3S — CID 88939384

IUPAC(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C18H12N2O3S/c21-16-15(19-18(24)20-16)7-10-1-3-11(4-2-10)12-5-6-14-13(8-12)9-23-17(14)22/h1-8H,9H2,(H2,19,20,21,24)/b15-7-
InChIKeyWCFSMMJEXRPUPU-CHHVJCJISA-N
MW336.37 g/mol
LogP2.37
Rot. Bonds2

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

(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 88939384) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID88939384
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C18H12N2O3S/c21-16-15(19-18(24)20-16)7-10-1-3-11(4-2-10)12-5-6-14-13(8-12)9-23-17(14)22/h1-8H,9H2,(H2,19,20,21,24)/b15-7-
InChIKeyWCFSMMJEXRPUPU-CHHVJCJISA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 88939384) is (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WCFSMMJEXRPUPU-CHHVJCJISA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-16-15(19-18(24)20-16)7-10-1-3-11(4-2-10)12-5-6-14-13(8-12)9-23-17(14)22/h1-8H,9H2,(H2,19,20,21,24)/b15-7-.
What are the key properties of (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-(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 (5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 88939384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).