ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate

C26H28N4O2S — CID 4873586

IUPACethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate
SMILESCCCCn1cnc(N=c2scc(-c3ccc(C)cc3)n2-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C26H28N4O2S/c1-4-6-16-29-18-27-24(23(29)25(31)32-5-2)28-26-30(21-10-8-7-9-11-21)22(17-33-26)20-14-12-19(3)13-15-20/h7-15,17-18H,4-6,16H2,1-3H3
InChIKeyYBVDXGDMVKTRHQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.92
Rot. Bonds8

About ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate

ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate (PubChem CID 4873586) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate
PubChem CID4873586
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Nameethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate
SMILESCCCCn1cnc(N=c2scc(-c3ccc(C)cc3)n2-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C26H28N4O2S/c1-4-6-16-29-18-27-24(23(29)25(31)32-5-2)28-26-30(21-10-8-7-9-11-21)22(17-33-26)20-14-12-19(3)13-15-20/h7-15,17-18H,4-6,16H2,1-3H3
InChIKeyYBVDXGDMVKTRHQ-UHFFFAOYSA-N
XLogP5.92
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-3-(2-oxopropyl)imidazole-4-carboxylate
CID 4873595
ethyl 3-ethyl-5-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]imidazole-4-carboxylate
CID 4873549
3-hexyl-N-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 18813168
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
(Z)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine
CID 53350002
[(Z)-[3-butyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]urea
CID 15496669
ethyl 3-butyl-5-[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]imidazole-4-carboxylate
CID 6386856
ethyl 5-bromo-1-butylimidazole-4-carboxylate
CID 15461785
N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
CID 42598478
4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 34909125
ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
CID 1497119
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate (CID 4873586) is ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate is CCCCn1cnc(N=c2scc(-c3ccc(C)cc3)n2-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate?
The InChIKey is YBVDXGDMVKTRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-4-6-16-29-18-27-24(23(29)25(31)32-5-2)28-26-30(21-10-8-7-9-11-21)22(17-33-26)20-14-12-19(3)13-15-20/h7-15,17-18H,4-6,16H2,1-3H3.
What are the key properties of ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate?
ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-5-[[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]imidazole-4-carboxylate is sourced from PubChem (CID 4873586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).