N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide

C25H17Cl3FN3O2S — CID 2375692

IUPACN-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H17Cl3FN3O2S/c1-14-2-6-17(7-3-14)32-24(34)22(11-15-4-8-18(26)19(27)10-15)31-25(32)35-13-23(33)30-16-5-9-21(29)20(28)12-16/h2-12H,13H2,1H3,(H,30,33)/b22-11-
InChIKeyAALPJKDMEBCTKZ-JJFYIABZSA-N
MW548.85 g/mol
LogP7.21
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 2375692) has the molecular formula C25H17Cl3FN3O2S and a molecular weight of 548.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
PubChem CID2375692
Molecular FormulaC25H17Cl3FN3O2S
Molecular Weight548.85 g/mol
Exact Mass547.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H17Cl3FN3O2S/c1-14-2-6-17(7-3-14)32-24(34)22(11-15-4-8-18(26)19(27)10-15)31-25(32)35-13-23(33)30-16-5-9-21(29)20(28)12-16/h2-12H,13H2,1H3,(H,30,33)/b22-11-
InChIKeyAALPJKDMEBCTKZ-JJFYIABZSA-N
XLogP7.21
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 57.21
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
N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570175
2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2609472
N3-(3-Chloro-4-methylphenyl)-7-methyl-5-oxo-N2-phenyl-5H-[1,3]thiazolo[3,2-A]pyrimidine-2,3-dicarboxamide
CID 1426226
N-(3-chloro-4-methylphenyl)-2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155411
N-(3,4-dichlorophenyl)-2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135952671
2-(2-((3-chlorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 135952748
N-(3-chlorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155240
(4Z)-1-(3-Chloro-4-methylphenyl)-2-(ethylsulfanyl)-4-(phenylmethylidene)-4,5-dihydro-1H-imidazol-5-one
CID 23863193
N-(3,4-dichlorophenyl)-2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135408435
N-(4-chlorophenyl)-2-[(4E)-4-[(3-fluorophenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]sulfanylacetamide
CID 1820013
(4Z)-1-(3-Chloro-4-fluorophenyl)-2-(ethylsulfanyl)-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1H-imidazol-5-one
CID 46246935

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide (CID 2375692) is N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide is Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
The InChIKey is AALPJKDMEBCTKZ-JJFYIABZSA-N. The full InChI is InChI=1S/C25H17Cl3FN3O2S/c1-14-2-6-17(7-3-14)32-24(34)22(11-15-4-8-18(26)19(27)10-15)31-25(32)35-13-23(33)30-16-5-9-21(29)20(28)12-16/h2-12H,13H2,1H3,(H,30,33)/b22-11-.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 548.85 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 2375692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).