(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate

C28H23N5O4S — CID 53293977

IUPAC(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
SMILESC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C28H23N5O4S/c1-32-17-26(37-31-32)30-25(34)19-38-28-29-24(27(35)33(28)22-10-6-3-7-11-22)16-20-12-14-23(15-13-20)36-18-21-8-4-2-5-9-21/h2-17H,18-19H2,1H3/b24-16+
InChIKeyHCHGJZZHAQETMX-LFVJCYFKSA-N
MW525.59 g/mol
LogP3.65
Rot. Bonds8

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

(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate (PubChem CID 53293977) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
PubChem CID53293977
Molecular FormulaC28H23N5O4S
Molecular Weight525.59 g/mol
Exact Mass525.15
IUPAC Name(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
SMILESC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C28H23N5O4S/c1-32-17-26(37-31-32)30-25(34)19-38-28-29-24(27(35)33(28)22-10-6-3-7-11-22)16-20-12-14-23(15-13-20)36-18-21-8-4-2-5-9-21/h2-17H,18-19H2,1H3/b24-16+
InChIKeyHCHGJZZHAQETMX-LFVJCYFKSA-N
XLogP3.65
TPSA107.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate (CID 53293977) is (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate.
What is the SMILES notation for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate is C[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
The InChIKey is HCHGJZZHAQETMX-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-32-17-26(37-31-32)30-25(34)19-38-28-29-24(27(35)33(28)22-10-6-3-7-11-22)16-20-12-14-23(15-13-20)36-18-21-8-4-2-5-9-21/h2-17H,18-19H2,1H3/b24-16+.
What are the key properties of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate has a molecular weight of 525.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53293977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).