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

C27H25N3O4S — CID 21232548

IUPACN-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
SMILESCOc1cccc(/C=C2/N=C(SCC(=O)NCc3ccccc3)N(c3ccccc3)C2=O)c1OC
InChIInChI=1S/C27H25N3O4S/c1-33-23-15-9-12-20(25(23)34-2)16-22-26(32)30(21-13-7-4-8-14-21)27(29-22)35-18-24(31)28-17-19-10-5-3-6-11-19/h3-16H,17-18H2,1-2H3,(H,28,31)/b22-16+
InChIKeyPFMIIBCTAAGXTD-CJLVFECKSA-N
MW487.58 g/mol
LogP4.50
Rot. Bonds8

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

N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 21232548) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
PubChem CID21232548
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC NameN-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
SMILESCOc1cccc(/C=C2/N=C(SCC(=O)NCc3ccccc3)N(c3ccccc3)C2=O)c1OC
InChIInChI=1S/C27H25N3O4S/c1-33-23-15-9-12-20(25(23)34-2)16-22-26(32)30(21-13-7-4-8-14-21)27(29-22)35-18-24(31)28-17-19-10-5-3-6-11-19/h3-16H,17-18H2,1-2H3,(H,28,31)/b22-16+
InChIKeyPFMIIBCTAAGXTD-CJLVFECKSA-N
XLogP4.50
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.50
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

2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293932
2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295695
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid
CID 53269869
4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290971
(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294804
2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 87048428
2-[5-oxo-1-phenyl-4-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969809
(5Z)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazol-4-one
CID 125117901
2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294639
N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 125117520
2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 124921354
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide (CID 21232548) is N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide is COc1cccc(/C=C2/N=C(SCC(=O)NCc3ccccc3)N(c3ccccc3)C2=O)c1OC.
What is the InChIKey of N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
The InChIKey is PFMIIBCTAAGXTD-CJLVFECKSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-33-23-15-9-12-20(25(23)34-2)16-22-26(32)30(21-13-7-4-8-14-21)27(29-22)35-18-24(31)28-17-19-10-5-3-6-11-19/h3-16H,17-18H2,1-2H3,(H,28,31)/b22-16+.
What are the key properties of N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide?
N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 487.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 21232548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).