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

C25H20F2N4O3S — CID 87085313

IUPAC4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile
SMILESC=c1cc(OC)c(OCc2ccsc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1c(F)cc(C#N)cc1F
InChIInChI=1S/C25H20F2N4O3S/c1-14-6-21(33-3)22(34-12-15-4-5-35-13-15)9-17(14)23-20(11-29)30(2)25(32)31(23)24-18(26)7-16(10-28)8-19(24)27/h4-9,11,13H,1,12,29H2,2-3H3/b20-11+,23-17+
InChIKeyLDULFSCASLZHNM-BARYTPFTSA-N
MW494.52 g/mol
LogP2.37
Rot. Bonds5

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

4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile (PubChem CID 87085313) has the molecular formula C25H20F2N4O3S and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile
PubChem CID87085313
Molecular FormulaC25H20F2N4O3S
Molecular Weight494.52 g/mol
Exact Mass494.12
IUPAC Name4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile
SMILESC=c1cc(OC)c(OCc2ccsc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1c(F)cc(C#N)cc1F
InChIInChI=1S/C25H20F2N4O3S/c1-14-6-21(33-3)22(34-12-15-4-5-35-13-15)9-17(14)23-20(11-29)30(2)25(32)31(23)24-18(26)7-16(10-28)8-19(24)27/h4-9,11,13H,1,12,29H2,2-3H3/b20-11+,23-17+
InChIKeyLDULFSCASLZHNM-BARYTPFTSA-N
XLogP2.37
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile 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-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile (CID 87085313) is 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile is C=c1cc(OC)c(OCc2ccsc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile?
The InChIKey is LDULFSCASLZHNM-BARYTPFTSA-N. The full InChI is InChI=1S/C25H20F2N4O3S/c1-14-6-21(33-3)22(34-12-15-4-5-35-13-15)9-17(14)23-20(11-29)30(2)25(32)31(23)24-18(26)7-16(10-28)8-19(24)27/h4-9,11,13H,1,12,29H2,2-3H3/b20-11+,23-17+.
What are the key properties of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile?
4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile has a molecular weight of 494.52 g/mol, XLogP of 2.37, 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-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 87085313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).