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

C16H18N2O2S2 — CID 6370667

IUPAC2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSC1=NC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C16H18N2O2S2/c1-3-18(4-2)14(19)11-21-16-17-15(20)13(22-16)10-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3/b13-10+
InChIKeyBBAIHGNTQMKZHJ-JLHYYAGUSA-N
MW334.47 g/mol
LogP3.26
Rot. Bonds5

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

2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 6370667) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID6370667
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSC1=NC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C16H18N2O2S2/c1-3-18(4-2)14(19)11-21-16-17-15(20)13(22-16)10-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3/b13-10+
InChIKeyBBAIHGNTQMKZHJ-JLHYYAGUSA-N
XLogP3.26
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.26
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 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide (CID 6370667) is 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSC1=NC(=O)/C(=C\c2ccccc2)S1.
What is the InChIKey of 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is BBAIHGNTQMKZHJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-3-18(4-2)14(19)11-21-16-17-15(20)13(22-16)10-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3/b13-10+.
What are the key properties of 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide?
2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 334.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 6370667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).