2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

C21H18Cl2FN3O3S — CID 2609472

IUPAC2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C21H18Cl2FN3O3S/c1-30-9-8-25-19(28)12-31-21-26-17(11-13-6-7-14(22)15(23)10-13)20(29)27(21)18-5-3-2-4-16(18)24/h2-7,10-11H,8-9,12H2,1H3,(H,25,28)/b17-11+
InChIKeyLGNMQJCORQSHFS-GZTJUZNOSA-N
MW482.36 g/mol
LogP4.37
Rot. Bonds7

About 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 2609472) has the molecular formula C21H18Cl2FN3O3S and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID2609472
Molecular FormulaC21H18Cl2FN3O3S
Molecular Weight482.36 g/mol
Exact Mass481.04
IUPAC Name2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C21H18Cl2FN3O3S/c1-30-9-8-25-19(28)12-31-21-26-17(11-13-6-7-14(22)15(23)10-13)20(29)27(21)18-5-3-2-4-16(18)24/h2-7,10-11H,8-9,12H2,1H3,(H,25,28)/b17-11+
InChIKeyLGNMQJCORQSHFS-GZTJUZNOSA-N
XLogP4.37
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2411944
N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570175
N-(4-chlorophenyl)-2-[(4E)-4-[(3-fluorophenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]sulfanylacetamide
CID 1820013
5-[(3,4-Dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)imidazol-4-one
CID 72100291
2-[(5Z)-5-(3,4-dichlorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 2163113
N-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]sulfanylacetamide
CID 980480
2-[5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 1337457
N-(4-chlorophenyl)-2-[(4Z)-4-[(3-fluorophenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]sulfanylacetamide
CID 1820012
N-cyclopentyl-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2097181
N-cyclopentyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2097182
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 2163114
N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2375692

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (CID 2609472) is 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F.
What is the InChIKey of 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is LGNMQJCORQSHFS-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O3S/c1-30-9-8-25-19(28)12-31-21-26-17(11-13-6-7-14(22)15(23)10-13)20(29)27(21)18-5-3-2-4-16(18)24/h2-7,10-11H,8-9,12H2,1H3,(H,25,28)/b17-11+.
What are the key properties of 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 482.36 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2609472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).