(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C15H8ClF3N2OS2 — CID 72793030

IUPAC(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H8ClF3N2OS2/c16-10-3-1-7(5-9(10)15(17,18)19)12-4-2-8(24-12)6-11-13(22)21-14(23)20-11/h1-6H,(H2,20,21,22,23)/b11-6+
InChIKeyMIWWIWKCEXSCJY-IZZDOVSWSA-N
MW388.82 g/mol
LogP4.43
Rot. Bonds2

About (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 72793030) has the molecular formula C15H8ClF3N2OS2 and a molecular weight of 388.82 g/mol. Its IUPAC name is (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID72793030
Molecular FormulaC15H8ClF3N2OS2
Molecular Weight388.82 g/mol
Exact Mass387.97
IUPAC Name(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H8ClF3N2OS2/c16-10-3-1-7(5-9(10)15(17,18)19)12-4-2-8(24-12)6-11-13(22)21-14(23)20-11/h1-6H,(H2,20,21,22,23)/b11-6+
InChIKeyMIWWIWKCEXSCJY-IZZDOVSWSA-N
XLogP4.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.43
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-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
(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-(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
(5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72793027
5-[[5-[4-(1,1-Difluoroethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 58107863
2-Sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 58587048
5-[[5-(4-Fluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75995602

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 72793030) is (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MIWWIWKCEXSCJY-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H8ClF3N2OS2/c16-10-3-1-7(5-9(10)15(17,18)19)12-4-2-8(24-12)6-11-13(22)21-14(23)20-11/h1-6H,(H2,20,21,22,23)/b11-6+.
What are the key properties of (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 388.82 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 72793030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).