(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide

C26H20N4O2S — CID 24587192

IUPAC(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c2ccccc21
InChIInChI=1S/C26H20N4O2S/c27-14-5-15-30-17-18(20-6-1-3-8-22(20)30)10-13-25(31)28-16-19-11-12-23(32-19)26-29-21-7-2-4-9-24(21)33-26/h1-4,6-13,17H,5,15-16H2,(H,28,31)/b13-10+
InChIKeyIOQYEVPTXIPUCL-JLHYYAGUSA-N
MW452.54 g/mol
LogP5.75
Rot. Bonds7

About (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide

(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide (PubChem CID 24587192) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
PubChem CID24587192
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC Name(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c2ccccc21
InChIInChI=1S/C26H20N4O2S/c27-14-5-15-30-17-18(20-6-1-3-8-22(20)30)10-13-25(31)28-16-19-11-12-23(32-19)26-29-21-7-2-4-9-24(21)33-26/h1-4,6-13,17H,5,15-16H2,(H,28,31)/b13-10+
InChIKeyIOQYEVPTXIPUCL-JLHYYAGUSA-N
XLogP5.75
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 8780624
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51146645
3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 42907203
3-[1-(2-cyanoethyl)indol-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78769718
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 41267097
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505041
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
CID 55979622
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 52545504
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46464153

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide (CID 24587192) is (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide is N#CCCn1cc(/C=C/C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c2ccccc21.
What is the InChIKey of (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?
The InChIKey is IOQYEVPTXIPUCL-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H20N4O2S/c27-14-5-15-30-17-18(20-6-1-3-8-22(20)30)10-13-25(31)28-16-19-11-12-23(32-19)26-29-21-7-2-4-9-24(21)33-26/h1-4,6-13,17H,5,15-16H2,(H,28,31)/b13-10+.
What are the key properties of (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?
(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide has a molecular weight of 452.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 24587192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).