3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide

C19H15BrN2O2S2 — CID 3095988

IUPAC3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccccc1Br
InChIInChI=1S/C19H15BrN2O2S2/c20-14-8-4-5-9-15(14)21-17(23)10-11-22-18(24)16(26-19(22)25)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,23)
InChIKeyNGOZZLTXDAWWHF-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.68
Rot. Bonds5

About 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide

3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide (PubChem CID 3095988) has the molecular formula C19H15BrN2O2S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide.

Molecular Properties

Compound Name3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide
PubChem CID3095988
Molecular FormulaC19H15BrN2O2S2
Molecular Weight447.38 g/mol
Exact Mass445.98
IUPAC Name3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccccc1Br
InChIInChI=1S/C19H15BrN2O2S2/c20-14-8-4-5-9-15(14)21-17(23)10-11-22-18(24)16(26-19(22)25)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,23)
InChIKeyNGOZZLTXDAWWHF-UHFFFAOYSA-N
XLogP4.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1380198
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide
CID 3118346
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide
CID 2049106
6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-ethylphenyl)hexanamide
CID 4758773
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
CID 1356836
2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6207430
3-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629538
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 4110178
4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide
CID 16630098
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1367312
6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 16630657
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 3095993

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide?
The IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide (CID 3095988) is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide.
What is the SMILES notation for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide?
The canonical SMILES for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide is O=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccccc1Br.
What is the InChIKey of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide?
The InChIKey is NGOZZLTXDAWWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2S2/c20-14-8-4-5-9-15(14)21-17(23)10-11-22-18(24)16(26-19(22)25)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,23).
What are the key properties of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide?
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide has a molecular weight of 447.38 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide is sourced from PubChem (CID 3095988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).