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

C24H14BrN3O8S — CID 126223595

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126223595) has the molecular formula C24H14BrN3O8S and a molecular weight of 584.36 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126223595
• Molecular Formula: C24H14BrN3O8S
• Molecular Weight: 584.36 g/mol
• Exact Mass: 582.97
• IUPAC Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H14BrN3O8S/c25-16-7-5-14(6-8-16)19(29)13-26-23(30)22(37-24(26)31)11-15-3-1-2-4-20(15)36-21-10-9-17(27(32)33)12-18(21)28(34)35/h1-12H,13H2/b22-11+
• InChIKey: CJGADSDOFXMJGP-SSDVNMTOSA-N
• XLogP: 5.98
• TPSA: 149.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.36
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126223595) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O)c1ccc(Br)cc1.

What is the InChIKey of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is CJGADSDOFXMJGP-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H14BrN3O8S/c25-16-7-5-14(6-8-16)19(29)13-26-23(30)22(37-24(26)31)11-15-3-1-2-4-20(15)36-21-10-9-17(27(32)33)12-18(21)28(34)35/h1-12H,13H2/b22-11+.

What are the key properties of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 584.36 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126223595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).