(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C20H12BrClN2O5S — CID 126051508

About (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 126051508) has the molecular formula C20H12BrClN2O5S and a molecular weight of 507.75 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126051508
• Molecular Formula: C20H12BrClN2O5S
• Molecular Weight: 507.75 g/mol
• Exact Mass: 505.93
• IUPAC Name: (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
• SMILES: C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C20H12BrClN2O5S/c1-2-7-23-19(25)17(30-20(23)26)10-13-8-15(21)18(16(22)9-13)29-11-12-3-5-14(6-4-12)24(27)28/h1,3-6,8-10H,7,11H2/b17-10+
• InChIKey: FKQDAPURIRUZSU-LICLKQGHSA-N
• XLogP: 5.26
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.75
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 126051508) is (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O.

What is the InChIKey of (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

The InChIKey is FKQDAPURIRUZSU-LICLKQGHSA-N. The full InChI is InChI=1S/C20H12BrClN2O5S/c1-2-7-23-19(25)17(30-20(23)26)10-13-8-15(21)18(16(22)9-13)29-11-12-3-5-14(6-4-12)24(27)28/h1,3-6,8-10H,7,11H2/b17-10+.

What are the key properties of (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 507.75 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126051508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).