N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide

C24H24N5O6S+ — CID 53293962

IUPACN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
SMILESCOc1cc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H23N5O6S/c1-28-13-21(35-27-28)26-20(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-18(32-2)22(34-4)19(12-15)33-3/h5-13H,14H2,1-4H3/p+1/b17-10+
InChIKeyRIJPMCVEPWEFRV-LICLKQGHSA-O
MW510.55 g/mol
LogP2.64
Rot. Bonds8

About N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide

N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (PubChem CID 53293962) has the molecular formula C24H24N5O6S+ and a molecular weight of 510.55 g/mol. Its IUPAC name is N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
PubChem CID53293962
Molecular FormulaC24H24N5O6S+
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC NameN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
SMILESCOc1cc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H23N5O6S/c1-28-13-21(35-27-28)26-20(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-18(32-2)22(34-4)19(12-15)33-3/h5-13H,14H2,1-4H3/p+1/b17-10+
InChIKeyRIJPMCVEPWEFRV-LICLKQGHSA-O
XLogP2.64
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (CID 53293962) is N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is COc1cc(/C=C2/N=C(SCC(=O)Nc3c[n+](C)no3)N(c3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The InChIKey is RIJPMCVEPWEFRV-LICLKQGHSA-O. The full InChI is InChI=1S/C24H23N5O6S/c1-28-13-21(35-27-28)26-20(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-18(32-2)22(34-4)19(12-15)33-3/h5-13H,14H2,1-4H3/p+1/b17-10+.
What are the key properties of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide has a molecular weight of 510.55 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 53293962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).