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

C10H8N2O4S — CID 12830996

IUPAC5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C10H8N2O4S/c13-9-8(17-10(14)11-9)5-6-1-3-7(4-2-6)12(15)16/h1-4,8H,5H2,(H,11,13,14)
InChIKeyZOTJXMUBXNQJKZ-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.49
Rot. Bonds3

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

5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 12830996) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID12830996
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C10H8N2O4S/c13-9-8(17-10(14)11-9)5-6-1-3-7(4-2-6)12(15)16/h1-4,8H,5H2,(H,11,13,14)
InChIKeyZOTJXMUBXNQJKZ-UHFFFAOYSA-N
XLogP1.49
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59994027
5-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 11403417
5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15613931
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
(2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135974438
5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061687
5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 54157642
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061688
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 86613937
(2Z,5R)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136690155

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 12830996) is 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZOTJXMUBXNQJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-9-8(17-10(14)11-9)5-6-1-3-7(4-2-6)12(15)16/h1-4,8H,5H2,(H,11,13,14).
What are the key properties of 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 252.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12830996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).