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

C17H11IN2O4S — CID 124668080

IUPAC(5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C17H11IN2O4S/c18-13-7-5-11(6-8-13)10-19-16(21)15(25-17(19)22)9-12-3-1-2-4-14(12)20(23)24/h1-9H,10H2/b15-9+
InChIKeyNGDBJHXEDLYLFA-OQLLNIDSSA-N
MW466.26 g/mol
LogP4.44
Rot. Bonds4

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

(5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124668080) has the molecular formula C17H11IN2O4S and a molecular weight of 466.26 g/mol. Its IUPAC name is (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124668080
Molecular FormulaC17H11IN2O4S
Molecular Weight466.26 g/mol
Exact Mass465.95
IUPAC Name(5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C17H11IN2O4S/c18-13-7-5-11(6-8-13)10-19-16(21)15(25-17(19)22)9-12-3-1-2-4-14(12)20(23)24/h1-9H,10H2/b15-9+
InChIKeyNGDBJHXEDLYLFA-OQLLNIDSSA-N
XLogP4.44
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.26
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3-[[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 3330725
(5Z)-3-butyl-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18838825
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640680
5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 175684547
2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate
CID 2289419
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126223451
N-(4-chlorophenyl)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126167137
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124642276
2-methylpropyl 2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126221599
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2288127
N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1312857
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668114

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124668080) is (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccc(I)cc1.
What is the InChIKey of (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NGDBJHXEDLYLFA-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11IN2O4S/c18-13-7-5-11(6-8-13)10-19-16(21)15(25-17(19)22)9-12-3-1-2-4-14(12)20(23)24/h1-9H,10H2/b15-9+.
What are the key properties of (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.26 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).