N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide

C23H19Cl2N5O2S — CID 17021080

IUPACN-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
SMILESCc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)N(c2ccccc2)C1=O
InChIInChI=1S/C23H19Cl2N5O2S/c1-14-15(12-29(2)28-14)10-20-22(32)30(17-6-4-3-5-7-17)23(27-20)33-13-21(31)26-19-9-8-16(24)11-18(19)25/h3-12H,13H2,1-2H3,(H,26,31)/b20-10+
InChIKeyMOFYVWYPDVSMPP-KEBDBYFISA-N
MW500.41 g/mol
LogP5.15
Rot. Bonds5

About N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide

N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 17021080) has the molecular formula C23H19Cl2N5O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
PubChem CID17021080
Molecular FormulaC23H19Cl2N5O2S
Molecular Weight500.41 g/mol
Exact Mass499.06
IUPAC NameN-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
SMILESCc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)N(c2ccccc2)C1=O
InChIInChI=1S/C23H19Cl2N5O2S/c1-14-15(12-29(2)28-14)10-20-22(32)30(17-6-4-3-5-7-17)23(27-20)33-13-21(31)26-19-9-8-16(24)11-18(19)25/h3-12H,13H2,1-2H3,(H,26,31)/b20-10+
InChIKeyMOFYVWYPDVSMPP-KEBDBYFISA-N
XLogP5.15
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19575972
2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294661
N-(2,4-dichlorophenyl)-2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2448314
2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 124921354
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058775
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
2-[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058774
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3546595
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 16569794
2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 87048428
N-(5-chloro-2-pyridinyl)-2-[4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 1290564
N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
CID 21233184

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide (CID 17021080) is N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide is Cc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)N(c2ccccc2)C1=O.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The InChIKey is MOFYVWYPDVSMPP-KEBDBYFISA-N. The full InChI is InChI=1S/C23H19Cl2N5O2S/c1-14-15(12-29(2)28-14)10-20-22(32)30(17-6-4-3-5-7-17)23(27-20)33-13-21(31)26-19-9-8-16(24)11-18(19)25/h3-12H,13H2,1-2H3,(H,26,31)/b20-10+.
What are the key properties of N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 500.41 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 17021080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).