(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C19H14Br2ClNO3S — CID 126106613

About (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126106613) has the molecular formula C19H14Br2ClNO3S and a molecular weight of 531.65 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126106613
• Molecular Formula: C19H14Br2ClNO3S
• Molecular Weight: 531.65 g/mol
• Exact Mass: 528.87
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C19H14Br2ClNO3S/c1-2-23-18(24)16(27-19(23)25)9-12-7-14(21)17(15(22)8-12)26-10-11-3-5-13(20)6-4-11/h3-9H,2,10H2,1H3/b16-9+
• InChIKey: VVXRSWVBTXIZHH-CXUHLZMHSA-N
• XLogP: 6.50
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126106613) is (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Br)c2)C1=O.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The InChIKey is VVXRSWVBTXIZHH-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H14Br2ClNO3S/c1-2-23-18(24)16(27-19(23)25)9-12-7-14(21)17(15(22)8-12)26-10-11-3-5-13(20)6-4-11/h3-9H,2,10H2,1H3/b16-9+.

What are the key properties of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 531.65 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126106613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).