ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C18H18N2O5S — CID 6008833

IUPACethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1=CS/C(=C(/C#N)C(=O)OCC)N1c1ccc(OC)cc1
InChIInChI=1S/C18H18N2O5S/c1-4-24-17(21)14(10-19)16-20(12-6-8-13(23-3)9-7-12)15(11-26-16)18(22)25-5-2/h6-9,11H,4-5H2,1-3H3/b16-14-
InChIKeyZTKMISVZMYRRKV-PEZBUJJGSA-N
MW374.42 g/mol
LogP2.95
Rot. Bonds6

About ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 6008833) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID6008833
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Nameethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1=CS/C(=C(/C#N)C(=O)OCC)N1c1ccc(OC)cc1
InChIInChI=1S/C18H18N2O5S/c1-4-24-17(21)14(10-19)16-20(12-6-8-13(23-3)9-7-12)15(11-26-16)18(22)25-5-2/h6-9,11H,4-5H2,1-3H3/b16-14-
InChIKeyZTKMISVZMYRRKV-PEZBUJJGSA-N
XLogP2.95
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate
CID 18531239
ethyl (2E)-2-cyano-2-[5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 665433
triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
CID 102432516
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626054
ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 98158247
ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate
CID 11782936
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626055
diethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332333
ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 3708694
ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate
CID 155490766
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(4-methoxyanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58623988
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 6008833) is ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)C1=CS/C(=C(/C#N)C(=O)OCC)N1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZTKMISVZMYRRKV-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-4-24-17(21)14(10-19)16-20(12-6-8-13(23-3)9-7-12)15(11-26-16)18(22)25-5-2/h6-9,11H,4-5H2,1-3H3/b16-14-.
What are the key properties of ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 6008833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).