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

C16H18N2O2S2 — CID 3486495

IUPAC2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSC1=NC(=O)C(=Cc2ccccc2)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
InChIKeyBBAIHGNTQMKZHJ-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.26
Rot. Bonds5

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

2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 3486495) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide
PubChem CID3486495
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSC1=NC(=O)C(=Cc2ccccc2)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
InChIKeyBBAIHGNTQMKZHJ-UHFFFAOYSA-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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Related Compounds

CID 5760189
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CID 1720783
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CID 45485996
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CID 10264083
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CID 10444760
CID 10444760
CID 9588267
CID 9588267
CID 1560296
CID 1560296
CID 163026347
CID 163026347
CID 2295479
CID 2295479
CID 21762182
CID 21762182
CID 2295480
CID 2295480
CID 71801011
CID 71801011

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide (CID 3486495) is 2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSC1=NC(=O)C(=Cc2ccccc2)S1.
What is the InChIKey of 2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is BBAIHGNTQMKZHJ-UHFFFAOYSA-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.
What are the key properties of 2-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide?
2-[(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-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 3486495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).