5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

C16H13N3O3S — CID 86261401

IUPAC5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2)SC1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O3S/c20-15-14(10-11-5-4-8-13(9-11)19(21)22)23-16(18-15)17-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,20)
InChIKeyYWAGAWNYNWPBQU-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.06
Rot. Bonds4

About 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 86261401) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID86261401
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2)SC1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O3S/c20-15-14(10-11-5-4-8-13(9-11)19(21)22)23-16(18-15)17-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,20)
InChIKeyYWAGAWNYNWPBQU-UHFFFAOYSA-N
XLogP3.06
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 86261401) is 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2)SC1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is YWAGAWNYNWPBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-15-14(10-11-5-4-8-13(9-11)19(21)22)23-16(18-15)17-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,20).
What are the key properties of 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?
5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 327.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 86261401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).