N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide

C15H17N3O3S — CID 90675505

IUPACN-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)C1=NN(C(C)=O)C(/C=C/c2ccco2)S1
InChIInChI=1S/C15H17N3O3S/c1-4-9-17(11(2)19)15-16-18(12(3)20)14(22-15)8-7-13-6-5-10-21-13/h4-8,10,14H,1,9H2,2-3H3/b8-7+
InChIKeyDIWYDKFOADYKMS-BQYQJAHWSA-N
MW319.39 g/mol
LogP2.52
Rot. Bonds4

About N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide

N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide (PubChem CID 90675505) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide
PubChem CID90675505
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)C1=NN(C(C)=O)C(/C=C/c2ccco2)S1
InChIInChI=1S/C15H17N3O3S/c1-4-9-17(11(2)19)15-16-18(12(3)20)14(22-15)8-7-13-6-5-10-21-13/h4-8,10,14H,1,9H2,2-3H3/b8-7+
InChIKeyDIWYDKFOADYKMS-BQYQJAHWSA-N
XLogP2.52
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-furylmethylene)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3(2H)-one
CID 773189
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-furyl)acrylamide
CID 801586
5-(Furan-2-ylmethylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
CID 229999
(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675483
(2Z)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 90675482
(Z)-2-(furan-2-ylmethylene)-6,7-dihydro-2H-thiazolo[3,2-a]pyrimidin-3(5H)-one
CID 773191
3-Ethyl-5-furan-2-ylmethylene-2-thioxo-thiazolidin-4-one
CID 2259986
5-(Furan-2-ylmethylene)-2-morpholinothiazol-4(5H)-one
CID 704637
5-(2-furylmethylene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 2055469
(5Z)-5-(furan-2-ylmethylidene)-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one
CID 5470560
(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-(furan-2-ylmethylidene)-3-prop-2-enylimidazol-4-one
CID 5470566
(5Z)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1849256

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide?
The IUPAC name of N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide (CID 90675505) is N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide?
The canonical SMILES for N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide is C=CCN(C(C)=O)C1=NN(C(C)=O)C(/C=C/c2ccco2)S1.
What is the InChIKey of N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide?
The InChIKey is DIWYDKFOADYKMS-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-4-9-17(11(2)19)15-16-18(12(3)20)14(22-15)8-7-13-6-5-10-21-13/h4-8,10,14H,1,9H2,2-3H3/b8-7+.
What are the key properties of N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide?
N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide has a molecular weight of 319.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[(E)-2-(furan-2-yl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 90675505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).