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

C16H12N2O2S2 — CID 53261655

IUPAC(5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C16H12N2O2S2/c1-9(19)10-2-4-11(5-3-10)14-7-6-12(22-14)8-13-15(20)18-16(21)17-13/h2-8H,1H3,(H2,17,18,20,21)/b13-8+
InChIKeyWFUGZULNRVPTCB-MDWZMJQESA-N
MW328.42 g/mol
LogP2.96
Rot. Bonds3

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

(5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 53261655) has the molecular formula C16H12N2O2S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID53261655
Molecular FormulaC16H12N2O2S2
Molecular Weight328.42 g/mol
Exact Mass328.03
IUPAC Name(5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C16H12N2O2S2/c1-9(19)10-2-4-11(5-3-10)14-7-6-12(22-14)8-13-15(20)18-16(21)17-13/h2-8H,1H3,(H2,17,18,20,21)/b13-8+
InChIKeyWFUGZULNRVPTCB-MDWZMJQESA-N
XLogP2.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.96
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

3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259669
4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259668
methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate
CID 53261654
(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
N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261775
N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261776
(5E)-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 72793029
(Z)-5-(4-(Thiophen-2-yl)benzylidene)imidazolidine-2,4-dione
CID 44590760
(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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 53261655) is (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1.
What is the InChIKey of (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WFUGZULNRVPTCB-MDWZMJQESA-N. The full InChI is InChI=1S/C16H12N2O2S2/c1-9(19)10-2-4-11(5-3-10)14-7-6-12(22-14)8-13-15(20)18-16(21)17-13/h2-8H,1H3,(H2,17,18,20,21)/b13-8+.
What are the key properties of (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 328.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 53261655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).