ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate

C23H16N2O3S — CID 3827630

IUPACethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C(C#N)c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C23H16N2O3S/c1-2-27-23(26)16-9-7-15(8-10-16)20-12-11-18(28-20)13-17(14-24)22-25-19-5-3-4-6-21(19)29-22/h3-13H,2H2,1H3
InChIKeyWOPUEZXIRJJBHU-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.80
Rot. Bonds5

About ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate

ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 3827630) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID3827630
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Nameethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C(C#N)c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C23H16N2O3S/c1-2-27-23(26)16-9-7-15(8-10-16)20-12-11-18(28-20)13-17(14-24)22-25-19-5-3-4-6-21(19)29-22/h3-13H,2H2,1H3
InChIKeyWOPUEZXIRJJBHU-UHFFFAOYSA-N
XLogP5.80
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50885648
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6128655
propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate
CID 50884577
ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate
CID 4711105
ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate
CID 6020079
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6046239
ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 92885726
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
CID 6199212

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 3827630) is ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C(C#N)c3nc4ccccc4s3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is WOPUEZXIRJJBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c1-2-27-23(26)16-9-7-15(8-10-16)20-12-11-18(28-20)13-17(14-24)22-25-19-5-3-4-6-21(19)29-22/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 400.46 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 3827630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).