ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate

C20H16N4O4S — CID 9461723

IUPACethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\n3c(-c4ccco4)n[nH]c3=S)o2)cc1
InChIInChI=1S/C20H16N4O4S/c1-2-26-19(25)14-7-5-13(6-8-14)16-10-9-15(28-16)12-21-24-18(22-23-20(24)29)17-4-3-11-27-17/h3-12H,2H2,1H3,(H,23,29)/b21-12-
InChIKeyAMQBHXYVIZYIBO-MTJSOVHGSA-N
MW408.44 g/mol
LogP4.52
Rot. Bonds6

About ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 9461723) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate
PubChem CID9461723
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Nameethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\n3c(-c4ccco4)n[nH]c3=S)o2)cc1
InChIInChI=1S/C20H16N4O4S/c1-2-26-19(25)14-7-5-13(6-8-14)16-10-9-15(28-16)12-21-24-18(22-23-20(24)29)17-4-3-11-27-17/h3-12H,2H2,1H3,(H,23,29)/b21-12-
InChIKeyAMQBHXYVIZYIBO-MTJSOVHGSA-N
XLogP4.52
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate
CID 9358444
3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9461714
methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 5424838
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
3-(furan-2-yl)-4-[(E)-[5-[(2-methylphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19588813
ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate
CID 2083432
4-[(2-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 949008
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
4-[(Z)-(3-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520931

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate (CID 9461723) is ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\n3c(-c4ccco4)n[nH]c3=S)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate?
The InChIKey is AMQBHXYVIZYIBO-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-2-26-19(25)14-7-5-13(6-8-14)16-10-9-15(28-16)12-21-24-18(22-23-20(24)29)17-4-3-11-27-17/h3-12H,2H2,1H3,(H,23,29)/b21-12-.
What are the key properties of ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 408.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 9461723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).