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

C17H20N2O2S2 — CID 6377381

IUPAC3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCSC1=NC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C17H20N2O2S2/c1-17(2,3)19-14(20)9-10-22-16-18-15(21)13(23-16)11-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)/b13-11+
InChIKeyHPQVFLYJHXRLRF-ACCUITESSA-N
MW348.49 g/mol
LogP3.69
Rot. Bonds4

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

3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide (PubChem CID 6377381) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide
PubChem CID6377381
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCSC1=NC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C17H20N2O2S2/c1-17(2,3)19-14(20)9-10-22-16-18-15(21)13(23-16)11-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)/b13-11+
InChIKeyHPQVFLYJHXRLRF-ACCUITESSA-N
XLogP3.69
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
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-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide?
The IUPAC name of 3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide (CID 6377381) is 3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide.
What is the SMILES notation for 3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide?
The canonical SMILES for 3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide is CC(C)(C)NC(=O)CCSC1=NC(=O)/C(=C\c2ccccc2)S1.
What is the InChIKey of 3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide?
The InChIKey is HPQVFLYJHXRLRF-ACCUITESSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-17(2,3)19-14(20)9-10-22-16-18-15(21)13(23-16)11-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)/b13-11+.
What are the key properties of 3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide?
3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide has a molecular weight of 348.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide is sourced from PubChem (CID 6377381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).