4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine

C25H28N8S — CID 58059899

IUPAC4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILES[C-]#[N+]c1nc(/N=N/c2sc(N(CC)CC)nc2C(C)(C)C)n(Cc2ccc(C=C)cc2)c1[N+]#[C-]
InChIInChI=1S/C25H28N8S/c1-9-17-12-14-18(15-13-17)16-33-21(27-8)20(26-7)29-23(33)31-30-22-19(25(4,5)6)28-24(34-22)32(10-2)11-3/h9,12-15H,1,10-11,16H2,2-6H3/b31-30+
InChIKeyPKTYZJAUPWAMAU-NVQSTNCTSA-N
MW472.62 g/mol
LogP7.69
Rot. Bonds8

About 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine

4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine (PubChem CID 58059899) has the molecular formula C25H28N8S and a molecular weight of 472.62 g/mol. Its IUPAC name is 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine
PubChem CID58059899
Molecular FormulaC25H28N8S
Molecular Weight472.62 g/mol
Exact Mass472.22
IUPAC Name4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILES[C-]#[N+]c1nc(/N=N/c2sc(N(CC)CC)nc2C(C)(C)C)n(Cc2ccc(C=C)cc2)c1[N+]#[C-]
InChIInChI=1S/C25H28N8S/c1-9-17-12-14-18(15-13-17)16-33-21(27-8)20(26-7)29-23(33)31-30-22-19(25(4,5)6)28-24(34-22)32(10-2)11-3/h9,12-15H,1,10-11,16H2,2-6H3/b31-30+
InChIKeyPKTYZJAUPWAMAU-NVQSTNCTSA-N
XLogP7.69
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20650765
N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide
CID 59270629
5-tert-butyl-2-[(4-ethenylphenyl)methyl]tetrazole
CID 172619573
4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine
CID 177105842
1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile
CID 58059925
2-[(4-ethenylphenyl)methyl]-N-ethyltetrazol-5-amine
CID 172619680
2-[(4-ethenylphenyl)methyl]-5-propyltetrazole
CID 172619544
4-ethenyl-N,N-diethylaniline;hydrochloride
CID 67541310
1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile
CID 91601509
5-(2-aminopropan-2-yl)-N,N-diethyl-4-methyl-1,3-thiazol-2-amine
CID 82427840
2-(4-ethenylphenyl)propan-2-amine;hydrochloride
CID 173390988
4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde
CID 55112984

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine?
The IUPAC name of 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine (CID 58059899) is 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine is [C-]#[N+]c1nc(/N=N/c2sc(N(CC)CC)nc2C(C)(C)C)n(Cc2ccc(C=C)cc2)c1[N+]#[C-].
What is the InChIKey of 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine?
The InChIKey is PKTYZJAUPWAMAU-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H28N8S/c1-9-17-12-14-18(15-13-17)16-33-21(27-8)20(26-7)29-23(33)31-30-22-19(25(4,5)6)28-24(34-22)32(10-2)11-3/h9,12-15H,1,10-11,16H2,2-6H3/b31-30+.
What are the key properties of 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine?
4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine has a molecular weight of 472.62 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 58059899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).