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

C21H16ClN4O4S+ — CID 53290755

IUPAC4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESC[n+]1[nH]oc(=O)c1C(=O)CSC1=N/C(=C/c2cccc(Cl)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H15ClN4O4S/c1-25-18(20(29)30-24-25)17(27)12-31-21-23-16(11-13-6-5-7-14(22)10-13)19(28)26(21)15-8-3-2-4-9-15/h2-11H,12H2,1H3/p+1/b16-11+
InChIKeyPVUZPPDTAHKFHI-LFIBNONCSA-O
MW455.90 g/mol
LogP2.81
Rot. Bonds5

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

4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53290755) has the molecular formula C21H16ClN4O4S+ and a molecular weight of 455.90 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
PubChem CID53290755
Molecular FormulaC21H16ClN4O4S+
Molecular Weight455.90 g/mol
Exact Mass455.06
IUPAC Name4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESC[n+]1[nH]oc(=O)c1C(=O)CSC1=N/C(=C/c2cccc(Cl)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H15ClN4O4S/c1-25-18(20(29)30-24-25)17(27)12-31-21-23-16(11-13-6-5-7-14(22)10-13)19(28)26(21)15-8-3-2-4-9-15/h2-11H,12H2,1H3/p+1/b16-11+
InChIKeyPVUZPPDTAHKFHI-LFIBNONCSA-O
XLogP2.81
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.81
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-[(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-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290727
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-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290647
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
2-[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058774
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
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6513053
(5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 125117914
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53290755) is 4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one is C[n+]1[nH]oc(=O)c1C(=O)CSC1=N/C(=C/c2cccc(Cl)c2)C(=O)N1c1ccccc1.
What is the InChIKey of 4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is PVUZPPDTAHKFHI-LFIBNONCSA-O. The full InChI is InChI=1S/C21H15ClN4O4S/c1-25-18(20(29)30-24-25)17(27)12-31-21-23-16(11-13-6-5-7-14(22)10-13)19(28)26(21)15-8-3-2-4-9-15/h2-11H,12H2,1H3/p+1/b16-11+.
What are the key properties of 4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 455.90 g/mol, XLogP of 2.81, 5 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-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).