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

C17H11N3O4S2 — CID 4054249

IUPACN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide
SMILESO=C(NN1C(=O)C(=Cc2ccccc2)SC1=S)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H11N3O4S2/c21-15(12-8-4-5-9-13(12)20(23)24)18-19-16(22)14(26-17(19)25)10-11-6-2-1-3-7-11/h1-10H,(H,18,21)
InChIKeyXSNKCCQKJBTEMT-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.14
Rot. Bonds4

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

N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide (PubChem CID 4054249) has the molecular formula C17H11N3O4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide
PubChem CID4054249
Molecular FormulaC17H11N3O4S2
Molecular Weight385.43 g/mol
Exact Mass385.02
IUPAC NameN-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide
SMILESO=C(NN1C(=O)C(=Cc2ccccc2)SC1=S)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H11N3O4S2/c21-15(12-8-4-5-9-13(12)20(23)24)18-19-16(22)14(26-17(19)25)10-11-6-2-1-3-7-11/h1-10H,(H,18,21)
InChIKeyXSNKCCQKJBTEMT-UHFFFAOYSA-N
XLogP3.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.14
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

N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
CID 6532103
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-bromobenzamide
CID 1365745
2-chloro-N-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2788504
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
CID 3918416
3-hydroxy-N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432031
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
CID 6201025
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1382732
N-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126185372
2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1382675
2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3845931
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4229633

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide?
The IUPAC name of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide (CID 4054249) is N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide?
The canonical SMILES for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide is O=C(NN1C(=O)C(=Cc2ccccc2)SC1=S)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide?
The InChIKey is XSNKCCQKJBTEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S2/c21-15(12-8-4-5-9-13(12)20(23)24)18-19-16(22)14(26-17(19)25)10-11-6-2-1-3-7-11/h1-10H,(H,18,21).
What are the key properties of N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide?
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide has a molecular weight of 385.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 4054249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).