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

C26H21FN4O2S — CID 88559245

IUPAC4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESC=c1cc(OC)c(/C=C/c2ccsc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1F
InChIInChI=1S/C26H21FN4O2S/c1-16-10-24(33-3)19(6-4-17-8-9-34-15-17)12-20(16)25-23(14-29)30(2)26(32)31(25)22-7-5-18(13-28)11-21(22)27/h4-12,14-15H,1,29H2,2-3H3/b6-4+,23-14+,25-20+
InChIKeyZRJFKQRRDCCSNZ-NGFDCREMSA-N
MW472.55 g/mol
LogP2.82
Rot. Bonds4

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

4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile (PubChem CID 88559245) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile
PubChem CID88559245
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC Name4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESC=c1cc(OC)c(/C=C/c2ccsc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1F
InChIInChI=1S/C26H21FN4O2S/c1-16-10-24(33-3)19(6-4-17-8-9-34-15-17)12-20(16)25-23(14-29)30(2)26(32)31(25)22-7-5-18(13-28)11-21(22)27/h4-12,14-15H,1,29H2,2-3H3/b6-4+,23-14+,25-20+
InChIKeyZRJFKQRRDCCSNZ-NGFDCREMSA-N
XLogP2.82
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile (CID 88559245) is 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile is C=c1cc(OC)c(/C=C/c2ccsc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1F.
What is the InChIKey of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is ZRJFKQRRDCCSNZ-NGFDCREMSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-16-10-24(33-3)19(6-4-17-8-9-34-15-17)12-20(16)25-23(14-29)30(2)26(32)31(25)22-7-5-18(13-28)11-21(22)27/h4-12,14-15H,1,29H2,2-3H3/b6-4+,23-14+,25-20+.
What are the key properties of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 472.55 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(E)-2-thiophen-3-ylethenyl]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 88559245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).