N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide

C20H16N4O5S2 — CID 3095996

IUPACN'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N4O5S2/c25-17(21-22-18(26)14-6-8-15(9-7-14)24(28)29)10-11-23-19(27)16(31-20(23)30)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
InChIKeyVZAWOFUOBBVFJP-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.65
Rot. Bonds6

About N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide

N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide (PubChem CID 3095996) has the molecular formula C20H16N4O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide
PubChem CID3095996
Molecular FormulaC20H16N4O5S2
Molecular Weight456.51 g/mol
Exact Mass456.06
IUPAC NameN'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N4O5S2/c25-17(21-22-18(26)14-6-8-15(9-7-14)24(28)29)10-11-23-19(27)16(31-20(23)30)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
InChIKeyVZAWOFUOBBVFJP-UHFFFAOYSA-N
XLogP2.65
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204696
N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide
CID 6866031
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide
CID 3118346
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16628979
N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-3-nitrobenzohydrazide
CID 4759667
3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
CID 2905473
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4757305
N-(4-nitrophenyl)-3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16629865
N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide
CID 4755871
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
CID 6375717

Frequently Asked Questions

What is the IUPAC name of N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide (CID 3095996) is N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide is O=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide?
The InChIKey is VZAWOFUOBBVFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S2/c25-17(21-22-18(26)14-6-8-15(9-7-14)24(28)29)10-11-23-19(27)16(31-20(23)30)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,21,25)(H,22,26).
What are the key properties of N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide?
N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide has a molecular weight of 456.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 3095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).