(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

C16H13FN2OS2 — CID 19545849

IUPAC(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/NC(=S)N(c3ccc(F)cc3)C2=O)c(C)s1
InChIInChI=1S/C16H13FN2OS2/c1-9-7-11(10(2)22-9)8-14-15(20)19(16(21)18-14)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H,18,21)/b14-8+
InChIKeyGICPQRJIBOCOEK-RIYZIHGNSA-N
MW332.43 g/mol
LogP3.77
Rot. Bonds2

About (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545849) has the molecular formula C16H13FN2OS2 and a molecular weight of 332.43 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19545849
Molecular FormulaC16H13FN2OS2
Molecular Weight332.43 g/mol
Exact Mass332.05
IUPAC Name(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/NC(=S)N(c3ccc(F)cc3)C2=O)c(C)s1
InChIInChI=1S/C16H13FN2OS2/c1-9-7-11(10(2)22-9)8-14-15(20)19(16(21)18-14)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H,18,21)/b14-8+
InChIKeyGICPQRJIBOCOEK-RIYZIHGNSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-[(2,5-dimethylthiophen-3-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288027
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6445774
(5E)-3-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342484
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545860
(5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786592
(5Z)-3-(4-methylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 6434616
(5E)-5-[(3-fluorophenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26495085
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 76711019
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546264
(5Z)-3-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6434268
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5411597
(5Z)-3-(4-chlorophenyl)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 171988358

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 19545849) is (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2/NC(=S)N(c3ccc(F)cc3)C2=O)c(C)s1.
What is the InChIKey of (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GICPQRJIBOCOEK-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H13FN2OS2/c1-9-7-11(10(2)22-9)8-14-15(20)19(16(21)18-14)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H,18,21)/b14-8+.
What are the key properties of (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 332.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).