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

C16H10ClF3N2O2S — CID 2209676

IUPAC(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)NC1=S
InChIInChI=1S/C16H10ClF3N2O2S/c1-22-14(23)12(21-15(22)25)7-9-3-5-13(24-9)8-2-4-11(17)10(6-8)16(18,19)20/h2-7H,1H3,(H,21,25)/b12-7+
InChIKeyORFXYRIXRMMIHC-KPKJPENVSA-N
MW386.78 g/mol
LogP4.31
Rot. Bonds2

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

(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2209676) has the molecular formula C16H10ClF3N2O2S and a molecular weight of 386.78 g/mol. Its IUPAC name is (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2209676
Molecular FormulaC16H10ClF3N2O2S
Molecular Weight386.78 g/mol
Exact Mass386.01
IUPAC Name(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)NC1=S
InChIInChI=1S/C16H10ClF3N2O2S/c1-22-14(23)12(21-15(22)25)7-9-3-5-13(24-9)8-2-4-11(17)10(6-8)16(18,19)20/h2-7H,1H3,(H,21,25)/b12-7+
InChIKeyORFXYRIXRMMIHC-KPKJPENVSA-N
XLogP4.31
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.78
LogP ≤ 54.31
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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287907
5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018164
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 73335813
2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 44513460
6-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11432094
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547046
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 4532460
(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126091515
(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 6113620
2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan
CID 70653843
methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064262

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 2209676) is (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)NC1=S.
What is the InChIKey of (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ORFXYRIXRMMIHC-KPKJPENVSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2S/c1-22-14(23)12(21-15(22)25)7-9-3-5-13(24-9)8-2-4-11(17)10(6-8)16(18,19)20/h2-7H,1H3,(H,21,25)/b12-7+.
What are the key properties of (5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 386.78 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 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]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).