4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile

C25H22N4O3S — CID 87085314

IUPAC4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile
SMILESC=c1cc(OC)c(OCc2cccs2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H22N4O3S/c1-16-11-22(31-3)23(32-15-19-5-4-10-33-19)12-20(16)24-21(14-27)28(2)25(30)29(24)18-8-6-17(13-26)7-9-18/h4-12,14H,1,15,27H2,2-3H3/b21-14+,24-20+
InChIKeyXSUWZUDOBSWEPW-KKYBAHIESA-N
MW458.54 g/mol
LogP2.09
Rot. Bonds5

About 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile

4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile (PubChem CID 87085314) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile
PubChem CID87085314
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile
SMILESC=c1cc(OC)c(OCc2cccs2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H22N4O3S/c1-16-11-22(31-3)23(32-15-19-5-4-10-33-19)12-20(16)24-21(14-27)28(2)25(30)29(24)18-8-6-17(13-26)7-9-18/h4-12,14H,1,15,27H2,2-3H3/b21-14+,24-20+
InChIKeyXSUWZUDOBSWEPW-KKYBAHIESA-N
XLogP2.09
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile (CID 87085314) is 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile is C=c1cc(OC)c(OCc2cccs2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile?
The InChIKey is XSUWZUDOBSWEPW-KKYBAHIESA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16-11-22(31-3)23(32-15-19-5-4-10-33-19)12-20(16)24-21(14-27)28(2)25(30)29(24)18-8-6-17(13-26)7-9-18/h4-12,14H,1,15,27H2,2-3H3/b21-14+,24-20+.
What are the key properties of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile?
4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile has a molecular weight of 458.54 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-2-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 87085314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).