(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

C28H30N6O6S — CID 53295268

IUPAC(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1cc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N4CCCCC4)no3)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C28H30N6O6S/c1-37-22-15-19(16-23(38-2)26(22)39-3)14-21-27(36)34(20-10-6-4-7-11-20)28(29-21)41-18-24(35)30-25-17-33(31-40-25)32-12-8-5-9-13-32/h4,6-7,10-11,14-17H,5,8-9,12-13,18H2,1-3H3/b21-14+
InChIKeyWLCMXLSSQJJFNY-KGENOOAVSA-N
MW578.65 g/mol
LogP2.68
Rot. Bonds9

About (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295268) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53295268
Molecular FormulaC28H30N6O6S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC Name(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1cc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N4CCCCC4)no3)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C28H30N6O6S/c1-37-22-15-19(16-23(38-2)26(22)39-3)14-21-27(36)34(20-10-6-4-7-11-20)28(29-21)41-18-24(35)30-25-17-33(31-40-25)32-12-8-5-9-13-32/h4,6-7,10-11,14-17H,5,8-9,12-13,18H2,1-3H3/b21-14+
InChIKeyWLCMXLSSQJJFNY-KGENOOAVSA-N
XLogP2.68
TPSA128.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295268) is (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is COc1cc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N4CCCCC4)no3)N(c3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is WLCMXLSSQJJFNY-KGENOOAVSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-37-22-15-19(16-23(38-2)26(22)39-3)14-21-27(36)34(20-10-6-4-7-11-20)28(29-21)41-18-24(35)30-25-17-33(31-40-25)32-12-8-5-9-13-32/h4,6-7,10-11,14-17H,5,8-9,12-13,18H2,1-3H3/b21-14+.
What are the key properties of (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 578.65 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).