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

C21H13N3O2S2 — CID 126000497

IUPAC(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Sc2nc3ccccc3s2)o1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H13N3O2S2/c22-13-14(20(25)23-15-6-2-1-3-7-15)12-16-10-11-19(26-16)28-21-24-17-8-4-5-9-18(17)27-21/h1-12H,(H,23,25)/b14-12+
InChIKeyXPIWJXHEOXQHCZ-WYMLVPIESA-N
MW403.49 g/mol
LogP5.59
Rot. Bonds5

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

(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 126000497) has the molecular formula C21H13N3O2S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
PubChem CID126000497
Molecular FormulaC21H13N3O2S2
Molecular Weight403.49 g/mol
Exact Mass403.04
IUPAC Name(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Sc2nc3ccccc3s2)o1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H13N3O2S2/c22-13-14(20(25)23-15-6-2-1-3-7-15)12-16-10-11-19(26-16)28-21-24-17-8-4-5-9-18(17)27-21/h1-12H,(H,23,25)/b14-12+
InChIKeyXPIWJXHEOXQHCZ-WYMLVPIESA-N
XLogP5.59
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.59
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

(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)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
CID 46257307
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 74671446
(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 21212311
(Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126200819
(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-phenylprop-2-enamide
CID 877036
3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 4650922
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 878990
(E)-2-cyano-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 126152982
1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]ethanone
CID 113437421
(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 18863272

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide (CID 126000497) is (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide is N#C/C(=C\c1ccc(Sc2nc3ccccc3s2)o1)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is XPIWJXHEOXQHCZ-WYMLVPIESA-N. The full InChI is InChI=1S/C21H13N3O2S2/c22-13-14(20(25)23-15-6-2-1-3-7-15)12-16-10-11-19(26-16)28-21-24-17-8-4-5-9-18(17)27-21/h1-12H,(H,23,25)/b14-12+.
What are the key properties of (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide?
(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 403.49 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 126000497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).