(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C22H20FN3OS — CID 44714218

IUPAC(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3\NC(=S)N(C)C3=O)cn(Cc3ccccc3F)c12
InChIInChI=1S/C22H20FN3OS/c1-3-14-8-6-9-17-16(11-19-21(27)25(2)22(28)24-19)13-26(20(14)17)12-15-7-4-5-10-18(15)23/h4-11,13H,3,12H2,1-2H3,(H,24,28)/b19-11-
InChIKeyWSZLLDCHZAGFRH-ODLFYWEKSA-N
MW393.49 g/mol
LogP4.08
Rot. Bonds4

About (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714218) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44714218
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3\NC(=S)N(C)C3=O)cn(Cc3ccccc3F)c12
InChIInChI=1S/C22H20FN3OS/c1-3-14-8-6-9-17-16(11-19-21(27)25(2)22(28)24-19)13-26(20(14)17)12-15-7-4-5-10-18(15)23/h4-11,13H,3,12H2,1-2H3,(H,24,28)/b19-11-
InChIKeyWSZLLDCHZAGFRH-ODLFYWEKSA-N
XLogP4.08
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.08
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

5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 3471938
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714038
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126131036
N-cyclohexyl-2-[7-ethyl-3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714356
(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126151304
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126143723
(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126141596
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 44714226
(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126147315
2-[7-ethyl-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714411
2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006237
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126156199

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 44714218) is (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CCc1cccc2c(/C=C3\NC(=S)N(C)C3=O)cn(Cc3ccccc3F)c12.
What is the InChIKey of (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WSZLLDCHZAGFRH-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-3-14-8-6-9-17-16(11-19-21(27)25(2)22(28)24-19)13-26(20(14)17)12-15-7-4-5-10-18(15)23/h4-11,13H,3,12H2,1-2H3,(H,24,28)/b19-11-.
What are the key properties of (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).