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

C18H14N2O6S2 — CID 123209285

IUPAC5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)c1ccc(C=C2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C18H14N2O6S2/c1-28(25,26)15-8-4-12(5-9-15)10-16-17(21)19(18(22)27-16)11-13-2-6-14(7-3-13)20(23)24/h2-10H,11H2,1H3
InChIKeyOGOFIWRUHXAOSJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.23
Rot. Bonds5

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

5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123209285) has the molecular formula C18H14N2O6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID123209285
Molecular FormulaC18H14N2O6S2
Molecular Weight418.45 g/mol
Exact Mass418.03
IUPAC Name5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)c1ccc(C=C2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C18H14N2O6S2/c1-28(25,26)15-8-4-12(5-9-15)10-16-17(21)19(18(22)27-16)11-13-2-6-14(7-3-13)20(23)24/h2-10H,11H2,1H3
InChIKeyOGOFIWRUHXAOSJ-UHFFFAOYSA-N
XLogP3.23
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', '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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(4-(Methylsulfonyl)phenyl)-3-p-tolylthiazolidin-4-one
CID 44443328
3-Benzyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 2839872
(5Z)-3-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5526796
N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 45378799
(5Z)-3-benzyl-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1571560
N-(cyanomethyl)-N-(4-methylphenyl)-2-(3-nitrobenzenesulfonyl)acetamide
CID 2386088
(5Z)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 5850708
4-[2-(4-Nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 171351345
2-[(4-Methylsulfonylphenyl)methyl]-8-(4-nitrobenzoyl)-2,8-diazaspiro[4.5]decane-1,3-dione
CID 172435407
(5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 177371157
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382559
5-Benzylidene-3-(4-nitrobenzyl)-1,3-thiazolidine-2,4-dione
CID 11695803

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 123209285) is 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CS(=O)(=O)c1ccc(C=C2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OGOFIWRUHXAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S2/c1-28(25,26)15-8-4-12(5-9-15)10-16-17(21)19(18(22)27-16)11-13-2-6-14(7-3-13)20(23)24/h2-10H,11H2,1H3.
What are the key properties of 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 418.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123209285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).