(5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C14H9ClN2OS2 — CID 72793027

IUPAC(5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C14H9ClN2OS2/c15-10-4-2-1-3-9(10)12-6-5-8(20-12)7-11-13(18)17-14(19)16-11/h1-7H,(H2,16,17,18,19)/b11-7+
InChIKeyKUECPSMGGWADJQ-YRNVUSSQSA-N
MW320.83 g/mol
LogP3.41
Rot. Bonds2

About (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 72793027) has the molecular formula C14H9ClN2OS2 and a molecular weight of 320.83 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID72793027
Molecular FormulaC14H9ClN2OS2
Molecular Weight320.83 g/mol
Exact Mass319.98
IUPAC Name(5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C14H9ClN2OS2/c15-10-4-2-1-3-9(10)12-6-5-8(20-12)7-11-13(18)17-14(19)16-11/h1-7H,(H2,16,17,18,19)/b11-7+
InChIKeyKUECPSMGGWADJQ-YRNVUSSQSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261658
(5E)-5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261659
(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261709
(5E)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261711
(5E)-5-[[5-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261712
3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile
CID 53261716
(5E)-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 72793029
(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 72793028
(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72793030
(5E)-5-[[5-(3-fluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261713
(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72793026
(5Z)-5-[(5-chlorothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1813162

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 72793027) is (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)s1.
What is the InChIKey of (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KUECPSMGGWADJQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H9ClN2OS2/c15-10-4-2-1-3-9(10)12-6-5-8(20-12)7-11-13(18)17-14(19)16-11/h1-7H,(H2,16,17,18,19)/b11-7+.
What are the key properties of (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 320.83 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 72793027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).