5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one

C16H11N3O3S — CID 135563927

IUPAC5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc([N+](=O)[O-])cc2)SC1=Cc1ccccc1
InChIInChI=1S/C16H11N3O3S/c20-15-14(10-11-4-2-1-3-5-11)23-16(18-15)17-12-6-8-13(9-7-12)19(21)22/h1-10H,(H,17,18,20)
InChIKeyVRRIXXXABURBBF-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.49
Rot. Bonds3

About 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one

5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135563927) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135563927
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc([N+](=O)[O-])cc2)SC1=Cc1ccccc1
InChIInChI=1S/C16H11N3O3S/c20-15-14(10-11-4-2-1-3-5-11)23-16(18-15)17-12-6-8-13(9-7-12)19(21)22/h1-10H,(H,17,18,20)
InChIKeyVRRIXXXABURBBF-UHFFFAOYSA-N
XLogP3.49
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 135563927) is 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc([N+](=O)[O-])cc2)SC1=Cc1ccccc1.
What is the InChIKey of 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is VRRIXXXABURBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-15-14(10-11-4-2-1-3-5-11)23-16(18-15)17-12-6-8-13(9-7-12)19(21)22/h1-10H,(H,17,18,20).
What are the key properties of 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one?
5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 325.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135563927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).