(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide

C16H11N3O2S — CID 946504

IUPAC(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C16H11N3O2S/c1-18-15(20)10(9-17)8-11-6-7-13(21-11)16-19-12-4-2-3-5-14(12)22-16/h2-8H,1H3,(H,18,20)/b10-8+
InChIKeyCOKWDXDLRHMQJS-CSKARUKUSA-N
MW309.35 g/mol
LogP3.21
Rot. Bonds3

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

(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide (PubChem CID 946504) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
PubChem CID946504
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C16H11N3O2S/c1-18-15(20)10(9-17)8-11-6-7-13(21-11)16-19-12-4-2-3-5-14(12)22-16/h2-8H,1H3,(H,18,20)/b10-8+
InChIKeyCOKWDXDLRHMQJS-CSKARUKUSA-N
XLogP3.21
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.21
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-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
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
(E)-3-(5-Benzothiazol-2-yl-furan-2-yl)-2-cyano-acrylamide
CID 940742
N-(2-furylmethyl)-N'-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 972621
N-(2-methylbenzo[d]thiazol-6-yl)furan-2-carboxamide
CID 1085170

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide (CID 946504) is (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
The InChIKey is COKWDXDLRHMQJS-CSKARUKUSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-18-15(20)10(9-17)8-11-6-7-13(21-11)16-19-12-4-2-3-5-14(12)22-16/h2-8H,1H3,(H,18,20)/b10-8+.
What are the key properties of (E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide?
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 309.35 g/mol, XLogP of 3.21, 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-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 946504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).