ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate

C27H21N3O3S — CID 155490766

IUPACethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C#N)=C2SC=C(c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C27H21N3O3S/c1-2-33-27(32)20-13-15-21(16-14-20)29-25(31)23(17-28)26-30(22-11-7-4-8-12-22)24(18-34-26)19-9-5-3-6-10-19/h3-16,18H,2H2,1H3,(H,29,31)
InChIKeyNTOGBWUPMZMSTQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.79
Rot. Bonds6

About ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate

ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate (PubChem CID 155490766) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate
PubChem CID155490766
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Nameethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C#N)=C2SC=C(c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C27H21N3O3S/c1-2-33-27(32)20-13-15-21(16-14-20)29-25(31)23(17-28)26-30(22-11-7-4-8-12-22)24(18-34-26)19-9-5-3-6-10-19/h3-16,18H,2H2,1H3,(H,29,31)
InChIKeyNTOGBWUPMZMSTQ-UHFFFAOYSA-N
XLogP5.79
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 3695446
ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 98148520
ethyl 4-[[(2Z)-2-[(5R)-5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoate
CID 98142990
ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate
CID 4871592
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate
CID 18529632
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 124534435
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
CID 2244064
ethyl 4-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]benzoate
CID 2850048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate (CID 155490766) is ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C#N)=C2SC=C(c3ccccc3)N2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate?
The InChIKey is NTOGBWUPMZMSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-2-33-27(32)20-13-15-21(16-14-20)29-25(31)23(17-28)26-30(22-11-7-4-8-12-22)24(18-34-26)19-9-5-3-6-10-19/h3-16,18H,2H2,1H3,(H,29,31).
What are the key properties of ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate?
ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate has a molecular weight of 467.55 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate is sourced from PubChem (CID 155490766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).