2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone

C25H21N3O2S — CID 6029328

IUPAC2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccc(/C=N\n2cc(-c3ccccc3)nc2SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O2S/c1-30-22-14-12-19(13-15-22)16-26-28-17-23(20-8-4-2-5-9-20)27-25(28)31-18-24(29)21-10-6-3-7-11-21/h2-17H,18H2,1H3/b26-16-
InChIKeyXCHLBJBOPATIPE-QQXSKIMKSA-N
MW427.53 g/mol
LogP5.42
Rot. Bonds8

About 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone

2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone (PubChem CID 6029328) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone
PubChem CID6029328
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccc(/C=N\n2cc(-c3ccccc3)nc2SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O2S/c1-30-22-14-12-19(13-15-22)16-26-28-17-23(20-8-4-2-5-9-20)27-25(28)31-18-24(29)21-10-6-3-7-11-21/h2-17H,18H2,1H3/b26-16-
InChIKeyXCHLBJBOPATIPE-QQXSKIMKSA-N
XLogP5.42
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(E)-[1-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]phenol
CID 135549450
4-(4-methoxyphenyl)-1-[(Z)-(4-methoxyphenyl)methylideneamino]imidazol-2-amine
CID 5403460
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 155805828
2-[1-(4-fluorophenyl)-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone
CID 3334815
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 17048718
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194286
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 10644114
1-(4-bromophenyl)-2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 155815708
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone (CID 6029328) is 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone is COc1ccc(/C=N\n2cc(-c3ccccc3)nc2SCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is XCHLBJBOPATIPE-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-30-22-14-12-19(13-15-22)16-26-28-17-23(20-8-4-2-5-9-20)27-25(28)31-18-24(29)21-10-6-3-7-11-21/h2-17H,18H2,1H3/b26-16-.
What are the key properties of 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone?
2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 427.53 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenylimidazol-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 6029328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).