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-fluorobenzonitrile

C25H21FN4O3S — CID 87085268

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-fluorobenzonitrile
SMILESC=c1cc(OC)c(OCc2ccsc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1F
InChIInChI=1S/C25H21FN4O3S/c1-15-8-22(32-3)23(33-13-17-6-7-34-14-17)10-18(15)24-21(12-28)29(2)25(31)30(24)20-5-4-16(11-27)9-19(20)26/h4-10,12,14H,1,13,28H2,2-3H3/b21-12+,24-18+
InChIKeyKUYCLDHTFCAPOB-NHJNQAKXSA-N
MW476.53 g/mol
LogP2.23
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-fluorobenzonitrile

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-fluorobenzonitrile (PubChem CID 87085268) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 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-fluorobenzonitrile.

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-fluorobenzonitrile
PubChem CID87085268
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
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-fluorobenzonitrile
SMILESC=c1cc(OC)c(OCc2ccsc2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1F
InChIInChI=1S/C25H21FN4O3S/c1-15-8-22(32-3)23(33-13-17-6-7-34-14-17)10-18(15)24-21(12-28)29(2)25(31)30(24)20-5-4-16(11-27)9-19(20)26/h4-10,12,14H,1,13,28H2,2-3H3/b21-12+,24-18+
InChIKeyKUYCLDHTFCAPOB-NHJNQAKXSA-N
XLogP2.23
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-fluorobenzonitrile?
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-fluorobenzonitrile (CID 87085268) 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-fluorobenzonitrile.
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-fluorobenzonitrile?
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-fluorobenzonitrile is C=c1cc(OC)c(OCc2ccsc2)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-(thiophen-3-ylmethoxy)cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is KUYCLDHTFCAPOB-NHJNQAKXSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-15-8-22(32-3)23(33-13-17-6-7-34-14-17)10-18(15)24-21(12-28)29(2)25(31)30(24)20-5-4-16(11-27)9-19(20)26/h4-10,12,14H,1,13,28H2,2-3H3/b21-12+,24-18+.
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-fluorobenzonitrile?
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-fluorobenzonitrile has a molecular weight of 476.53 g/mol, XLogP of 2.23, 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-fluorobenzonitrile is sourced from PubChem (CID 87085268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).