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

C19H15N3O4S2 — CID 3118346

IUPAC3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O4S2/c23-17(20-14-8-4-5-9-15(14)22(25)26)10-11-21-18(24)16(28-19(21)27)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,23)
InChIKeyAGRYNFABVLDUTO-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.82
Rot. Bonds6

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

3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide (PubChem CID 3118346) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide
PubChem CID3118346
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O4S2/c23-17(20-14-8-4-5-9-15(14)22(25)26)10-11-21-18(24)16(28-19(21)27)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,23)
InChIKeyAGRYNFABVLDUTO-UHFFFAOYSA-N
XLogP3.82
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide
CID 87272295
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide
CID 3095988
2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1380198
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide
CID 2912866
6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide
CID 4756464
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)acetamide
CID 4756696
6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-hydroxy-5-nitrophenyl)hexanamide
CID 4758794
N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide
CID 3095996
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide (CID 3118346) is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide is O=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide?
The InChIKey is AGRYNFABVLDUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c23-17(20-14-8-4-5-9-15(14)22(25)26)10-11-21-18(24)16(28-19(21)27)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,23).
What are the key properties of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide?
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide has a molecular weight of 413.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-nitrophenyl)propanamide is sourced from PubChem (CID 3118346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).