(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide

C15H9N3O2S — CID 940742

IUPAC(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)C(N)=O
InChIInChI=1S/C15H9N3O2S/c16-8-9(14(17)19)7-10-5-6-12(20-10)15-18-11-3-1-2-4-13(11)21-15/h1-7H,(H2,17,19)/b9-7+
InChIKeyZICVGDALTWNSPM-VQHVLOKHSA-N
MW295.32 g/mol
LogP2.95
Rot. Bonds3

About (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide

(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 940742) has the molecular formula C15H9N3O2S and a molecular weight of 295.32 g/mol. Its IUPAC name is (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide
PubChem CID940742
Molecular FormulaC15H9N3O2S
Molecular Weight295.32 g/mol
Exact Mass295.04
IUPAC Name(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)C(N)=O
InChIInChI=1S/C15H9N3O2S/c16-8-9(14(17)19)7-10-5-6-12(20-10)15-18-11-3-1-2-4-13(11)21-15/h1-7H,(H2,17,19)/b9-7+
InChIKeyZICVGDALTWNSPM-VQHVLOKHSA-N
XLogP2.95
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(1,3-Benzothiazol-2-yl)furan-2-carbaldehyde
CID 727559
2-(1,3-benzothiazol-2(3H)-ylidene)-3-(2-furyl)-3-oxopropanenitrile
CID 2789038
2-(1,3-Benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethylpyridin-4-ylidene]acetonitrile
CID 2308215
Furan-2-carboxylic acid 4-benzothiazol-2-yl-benzylamide
CID 2979650
5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2101616
2-(1,3-Benzothiazol-2-ylthio)-3-(2-furyl)acrylonitrile
CID 1242818
2-Benzothiazol-2-yl-3-furan-2-yl-acrylonitrile
CID 5769288
4-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012947
3-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2030972
2-[(5Z)-5-{[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic acid
CID 5952293
(Z)-2-Benzothiazol-2-yl-3-furan-2-yl-acrylonitrile
CID 7441600
2-(Furan-2-yl)-1,3-benzothiazole
CID 233991

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide (CID 940742) is (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)C(N)=O.
What is the InChIKey of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is ZICVGDALTWNSPM-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H9N3O2S/c16-8-9(14(17)19)7-10-5-6-12(20-10)15-18-11-3-1-2-4-13(11)21-15/h1-7H,(H2,17,19)/b9-7+.
What are the key properties of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide?
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 295.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 940742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).