4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

C27H21N4O4S+ — CID 53290647

IUPAC4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCc1cccc(/C=C2/N=C(SCC(=O)c3c(=O)o[nH][n+]3-c3ccccc3)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H20N4O4S/c1-18-9-8-10-19(15-18)16-22-25(33)30(20-11-4-2-5-12-20)27(28-22)36-17-23(32)24-26(34)35-29-31(24)21-13-6-3-7-14-21/h2-16H,17H2,1H3/p+1/b22-16+
InChIKeyFNKKPTUVTMEAAE-CJLVFECKSA-O
MW497.56 g/mol
LogP3.91
Rot. Bonds6

About 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53290647) has the molecular formula C27H21N4O4S+ and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID53290647
Molecular FormulaC27H21N4O4S+
Molecular Weight497.56 g/mol
Exact Mass497.13
IUPAC Name4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCc1cccc(/C=C2/N=C(SCC(=O)c3c(=O)o[nH][n+]3-c3ccccc3)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H20N4O4S/c1-18-9-8-10-19(15-18)16-22-25(33)30(20-11-4-2-5-12-20)27(28-22)36-17-23(32)24-26(34)35-29-31(24)21-13-6-3-7-14-21/h2-16H,17H2,1H3/p+1/b22-16+
InChIKeyFNKKPTUVTMEAAE-CJLVFECKSA-O
XLogP3.91
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290831
3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
CID 53291027
4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290755
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
4-[2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290695
4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290771
4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290727
2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294627
2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969781
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
CID 53294526
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 53290647) is 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is Cc1cccc(/C=C2/N=C(SCC(=O)c3c(=O)o[nH][n+]3-c3ccccc3)N(c3ccccc3)C2=O)c1.
What is the InChIKey of 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is FNKKPTUVTMEAAE-CJLVFECKSA-O. The full InChI is InChI=1S/C27H20N4O4S/c1-18-9-8-10-19(15-18)16-22-25(33)30(20-11-4-2-5-12-20)27(28-22)36-17-23(32)24-26(34)35-29-31(24)21-13-6-3-7-14-21/h2-16H,17H2,1H3/p+1/b22-16+.
What are the key properties of 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 497.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).