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

C28H24N5O4S+ — CID 53293978

IUPACN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
SMILESC[n+]1cc(NC(=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/p+1/b24-16+
InChIKeyHCHGJZZHAQETMX-LFVJCYFKSA-O
MW526.60 g/mol
LogP4.19
Rot. Bonds8

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

N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (PubChem CID 53293978) has the molecular formula C28H24N5O4S+ and a molecular weight of 526.60 g/mol. Its IUPAC name is N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
PubChem CID53293978
Molecular FormulaC28H24N5O4S+
Molecular Weight526.60 g/mol
Exact Mass526.15
IUPAC NameN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
SMILESC[n+]1cc(NC(=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/p+1/b24-16+
InChIKeyHCHGJZZHAQETMX-LFVJCYFKSA-O
XLogP4.19
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5Z)-5-[[2-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 177375973
Sydnone imine, N-(((4-ethoxyphenyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)-
CID 9588002
2-(4-((4-((2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)methyl)-1h-1,2,3-triazol-1-yl)-N-phenylacetamide
CID 155295851
2-(4-((4-((2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)methyl)-1h-1,2,3-triazol-1-yl)-N-(2-methoxyphenyl)acetamide
CID 155295861
N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 3050440
3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53291271
(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293931
2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293932
(1E)-2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293937
2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293938
(1E)-2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293939
2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293940

Frequently Asked Questions

What is the IUPAC name of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (CID 53293978) is N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is C[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The InChIKey is HCHGJZZHAQETMX-LFVJCYFKSA-O. 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/p+1/b24-16+.
What are the key properties of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide has a molecular weight of 526.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 53293978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).