(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide

C22H15N3O2S2 — CID 46257307

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(SCc2ccccc2)o1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C22H15N3O2S2/c23-13-16(21(26)25-22-24-18-8-4-5-9-19(18)29-22)12-17-10-11-20(27-17)28-14-15-6-2-1-3-7-15/h1-12H,14H2,(H,24,25,26)/b16-12+
InChIKeyPVWQPMYFWPRKIL-FOWTUZBSSA-N
MW417.52 g/mol
LogP5.73
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide (PubChem CID 46257307) has the molecular formula C22H15N3O2S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
PubChem CID46257307
Molecular FormulaC22H15N3O2S2
Molecular Weight417.52 g/mol
Exact Mass417.06
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(SCc2ccccc2)o1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C22H15N3O2S2/c23-13-16(21(26)25-22-24-18-8-4-5-9-19(18)29-22)12-17-10-11-20(27-17)28-14-15-6-2-1-3-7-15/h1-12H,14H2,(H,24,25,26)/b16-12+
InChIKeyPVWQPMYFWPRKIL-FOWTUZBSSA-N
XLogP5.73
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333596
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 171333578
(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 126000497
3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
CID 75082550
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 44885960
(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910483
N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 2787362
(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382693
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171333528
(Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918915

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide (CID 46257307) is (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(SCc2ccccc2)o1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide?
The InChIKey is PVWQPMYFWPRKIL-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H15N3O2S2/c23-13-16(21(26)25-22-24-18-8-4-5-9-19(18)29-22)12-17-10-11-20(27-17)28-14-15-6-2-1-3-7-15/h1-12H,14H2,(H,24,25,26)/b16-12+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide has a molecular weight of 417.52 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 46257307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).