(5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C17H12N2O4S — CID 11695803

IUPAC(5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O4S/c20-16-15(10-12-4-2-1-3-5-12)24-17(21)18(16)11-13-6-8-14(9-7-13)19(22)23/h1-10H,11H2/b15-10+
InChIKeyUABQQUDUUUKMGB-XNTDXEJSSA-N
MW340.36 g/mol
LogP3.83
Rot. Bonds4

About (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 11695803) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID11695803
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name(5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O4S/c20-16-15(10-12-4-2-1-3-5-12)24-17(21)18(16)11-13-6-8-14(9-7-13)19(22)23/h1-10H,11H2/b15-10+
InChIKeyUABQQUDUUUKMGB-XNTDXEJSSA-N
XLogP3.83
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 11695803) is (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UABQQUDUUUKMGB-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-16-15(10-12-4-2-1-3-5-12)24-17(21)18(16)11-13-6-8-14(9-7-13)19(22)23/h1-10H,11H2/b15-10+.
What are the key properties of (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 340.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11695803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).