(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H9N3O7S — CID 6524395

IUPAC(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)S1
InChIInChI=1S/C16H9N3O7S/c20-15-14(27-16(21)17-15)7-9-2-1-3-11(6-9)26-13-5-4-10(18(22)23)8-12(13)19(24)25/h1-8H,(H,17,20,21)/b14-7+
InChIKeyRPNVRKFDKAKHES-VGOFMYFVSA-N
MW387.33 g/mol
LogP3.62
Rot. Bonds5

About (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6524395) has the molecular formula C16H9N3O7S and a molecular weight of 387.33 g/mol. Its IUPAC name is (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6524395
Molecular FormulaC16H9N3O7S
Molecular Weight387.33 g/mol
Exact Mass387.02
IUPAC Name(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)S1
InChIInChI=1S/C16H9N3O7S/c20-15-14(27-16(21)17-15)7-9-2-1-3-11(6-9)26-13-5-4-10(18(22)23)8-12(13)19(24)25/h1-8H,(H,17,20,21)/b14-7+
InChIKeyRPNVRKFDKAKHES-VGOFMYFVSA-N
XLogP3.62
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

(5Z)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58591643
(5Z)-2-(4-chlorophenyl)imino-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137100063
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643496
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664268
2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
CID 137069521
(5E)-3-benzyl-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 126205934
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135627982
3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 126111893
2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
CID 137069529
5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73026655
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124641814
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 6524395) is (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)S1.
What is the InChIKey of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RPNVRKFDKAKHES-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H9N3O7S/c20-15-14(27-16(21)17-15)7-9-2-1-3-11(6-9)26-13-5-4-10(18(22)23)8-12(13)19(24)25/h1-8H,(H,17,20,21)/b14-7+.
What are the key properties of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 387.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6524395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).