2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

C23H22N5O5S+ — CID 53293956

IUPAC2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C23H21N5O5S/c1-27-13-21(33-26-27)25-20(29)14-34-23-24-17(22(30)28(23)16-7-5-4-6-8-16)11-15-9-10-18(31-2)19(12-15)32-3/h4-13H,14H2,1-3H3/p+1/b17-11+
InChIKeyPFXUKXXJAJYJQE-GZTJUZNOSA-O
MW480.53 g/mol
LogP2.63
Rot. Bonds7

About 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53293956) has the molecular formula C23H22N5O5S+ and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53293956
Molecular FormulaC23H22N5O5S+
Molecular Weight480.53 g/mol
Exact Mass480.13
IUPAC Name2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C23H21N5O5S/c1-27-13-21(33-26-27)25-20(29)14-34-23-24-17(22(30)28(23)16-7-5-4-6-8-16)11-15-9-10-18(31-2)19(12-15)32-3/h4-13H,14H2,1-3H3/p+1/b17-11+
InChIKeyPFXUKXXJAJYJQE-GZTJUZNOSA-O
XLogP2.63
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (CID 53293956) is 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is COc1ccc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is PFXUKXXJAJYJQE-GZTJUZNOSA-O. The full InChI is InChI=1S/C23H21N5O5S/c1-27-13-21(33-26-27)25-20(29)14-34-23-24-17(22(30)28(23)16-7-5-4-6-8-16)11-15-9-10-18(31-2)19(12-15)32-3/h4-13H,14H2,1-3H3/p+1/b17-11+.
What are the key properties of 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 480.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53293956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).