(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H16N2O6S — CID 126344589

IUPAC(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C21H16N2O6S/c1-2-10-29-17-5-3-4-14(11-17)12-19-20(25)22(21(26)30-19)13-18(24)15-6-8-16(9-7-15)23(27)28/h2-9,11-12H,1,10,13H2/b19-12+
InChIKeyKGTCINKJNJCPET-XDHOZWIPSA-N
MW424.43 g/mol
LogP4.08
Rot. Bonds8

About (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126344589) has the molecular formula C21H16N2O6S and a molecular weight of 424.43 g/mol. Its IUPAC name is (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126344589
Molecular FormulaC21H16N2O6S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC Name(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C21H16N2O6S/c1-2-10-29-17-5-3-4-14(11-17)12-19-20(25)22(21(26)30-19)13-18(24)15-6-8-16(9-7-15)23(27)28/h2-9,11-12H,1,10,13H2/b19-12+
InChIKeyKGTCINKJNJCPET-XDHOZWIPSA-N
XLogP4.08
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-phenacyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4005889
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126348861
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126357328
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126359942
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126357346
(5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126360769
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126349725
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 44613024

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126344589) is (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KGTCINKJNJCPET-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H16N2O6S/c1-2-10-29-17-5-3-4-14(11-17)12-19-20(25)22(21(26)30-19)13-18(24)15-6-8-16(9-7-15)23(27)28/h2-9,11-12H,1,10,13H2/b19-12+.
What are the key properties of (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.43 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126344589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).