3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide

C17H20N2O2S2 — CID 3277533

IUPAC3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSC1=NC(=O)C(=Cc2ccccc2)S1
InChIInChI=1S/C17H20N2O2S2/c1-3-19(4-2)15(20)10-11-22-17-18-16(21)14(23-17)12-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyWYMHDPCMFWVBKJ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.65
Rot. Bonds6

About 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide

3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide (PubChem CID 3277533) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide
PubChem CID3277533
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSC1=NC(=O)C(=Cc2ccccc2)S1
InChIInChI=1S/C17H20N2O2S2/c1-3-19(4-2)15(20)10-11-22-17-18-16(21)14(23-17)12-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyWYMHDPCMFWVBKJ-UHFFFAOYSA-N
XLogP3.65
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide (CID 3277533) is 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide is CCN(CC)C(=O)CCSC1=NC(=O)C(=Cc2ccccc2)S1.
What is the InChIKey of 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide?
The InChIKey is WYMHDPCMFWVBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-3-19(4-2)15(20)10-11-22-17-18-16(21)14(23-17)12-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3.
What are the key properties of 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide?
3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide has a molecular weight of 348.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylpropanamide is sourced from PubChem (CID 3277533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).