N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide

C21H16Cl2FN3O2S — CID 2570175

IUPACN-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)NC1CC1
InChIInChI=1S/C21H16Cl2FN3O2S/c22-14-8-5-12(9-15(14)23)10-17-20(29)27(18-4-2-1-3-16(18)24)21(26-17)30-11-19(28)25-13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H,25,28)/b17-10+
InChIKeyOTBIUHXPTQRVLF-LICLKQGHSA-N
MW464.35 g/mol
LogP4.89
Rot. Bonds5

About N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide

N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 2570175) has the molecular formula C21H16Cl2FN3O2S and a molecular weight of 464.35 g/mol. Its IUPAC name is N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
PubChem CID2570175
Molecular FormulaC21H16Cl2FN3O2S
Molecular Weight464.35 g/mol
Exact Mass463.03
IUPAC NameN-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)NC1CC1
InChIInChI=1S/C21H16Cl2FN3O2S/c22-14-8-5-12(9-15(14)23)10-17-20(29)27(18-4-2-1-3-16(18)24)21(26-17)30-11-19(28)25-13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H,25,28)/b17-10+
InChIKeyOTBIUHXPTQRVLF-LICLKQGHSA-N
XLogP4.89
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2609472
N-(4-chlorophenyl)-2-[(4E)-4-[(3-fluorophenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]sulfanylacetamide
CID 1820013
2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-hexylacetamide
CID 1820072
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
(2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
CID 118576927
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
2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-hexylacetamide
CID 1820071
N-cyclopentyl-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2097181

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide (CID 2570175) is N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide is O=C(CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The InChIKey is OTBIUHXPTQRVLF-LICLKQGHSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O2S/c22-14-8-5-12(9-15(14)23)10-17-20(29)27(18-4-2-1-3-16(18)24)21(26-17)30-11-19(28)25-13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H,25,28)/b17-10+.
What are the key properties of N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 464.35 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 2570175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).