(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C15H13N3O2S — CID 35802231

IUPAC(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C=C/c2cc3ccccc3o2)s1
InChIInChI=1S/C15H13N3O2S/c1-2-14-17-18-15(21-14)16-13(19)8-7-11-9-10-5-3-4-6-12(10)20-11/h3-9H,2H2,1H3,(H,16,18,19)/b8-7+
InChIKeyPXMOSYKMTOMCSD-BQYQJAHWSA-N
MW299.36 g/mol
LogP3.50
Rot. Bonds4

About (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 35802231) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID35802231
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C=C/c2cc3ccccc3o2)s1
InChIInChI=1S/C15H13N3O2S/c1-2-14-17-18-15(21-14)16-13(19)8-7-11-9-10-5-3-4-6-12(10)20-11/h3-9H,2H2,1H3,(H,16,18,19)/b8-7+
InChIKeyPXMOSYKMTOMCSD-BQYQJAHWSA-N
XLogP3.50
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4131067
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 107641908
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
(E)-3-(1-benzofuran-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886328
(E)-3-(5-methylfuran-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17448939
(2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7390299
(E)-3-(1-benzofuran-2-yl)-N-quinolin-3-ylprop-2-enamide
CID 32840230
3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 4054409
(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 60555532
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
3-(2,4-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 732753

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 35802231) is (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)/C=C/c2cc3ccccc3o2)s1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is PXMOSYKMTOMCSD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-14-17-18-15(21-14)16-13(19)8-7-11-9-10-5-3-4-6-12(10)20-11/h3-9H,2H2,1H3,(H,16,18,19)/b8-7+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 299.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 35802231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).