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

C19H15N3O8S — CID 126151380

IUPAC(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H15N3O8S/c1-29-9-8-20-18(23)17(31-19(20)24)10-12-2-5-14(6-3-12)30-16-7-4-13(21(25)26)11-15(16)22(27)28/h2-7,10-11H,8-9H2,1H3/b17-10+
InChIKeyPXPGTEWPQCIYON-LICLKQGHSA-N
MW445.41 g/mol
LogP3.98
Rot. Bonds8

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

(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126151380) has the molecular formula C19H15N3O8S and a molecular weight of 445.41 g/mol. Its IUPAC name is (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126151380
Molecular FormulaC19H15N3O8S
Molecular Weight445.41 g/mol
Exact Mass445.06
IUPAC Name(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H15N3O8S/c1-29-9-8-20-18(23)17(31-19(20)24)10-12-2-5-14(6-3-12)30-16-7-4-13(21(25)26)11-15(16)22(27)28/h2-7,10-11H,8-9H2,1H3/b17-10+
InChIKeyPXPGTEWPQCIYON-LICLKQGHSA-N
XLogP3.98
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126027731
2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126163992
2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126188324
2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126180385
(5E)-3-ethyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126091928
(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126134527
methyl 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642333
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126208186
(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126242279
(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663633
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667204
(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126135337

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126151380) is (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is PXPGTEWPQCIYON-LICLKQGHSA-N. The full InChI is InChI=1S/C19H15N3O8S/c1-29-9-8-20-18(23)17(31-19(20)24)10-12-2-5-14(6-3-12)30-16-7-4-13(21(25)26)11-15(16)22(27)28/h2-7,10-11H,8-9H2,1H3/b17-10+.
What are the key properties of (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 445.41 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126151380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).