(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H14BrCl2NO2S2 — CID 126380275

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126380275) has the molecular formula C19H14BrCl2NO2S2 and a molecular weight of 503.27 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126380275
• Molecular Formula: C19H14BrCl2NO2S2
• Molecular Weight: 503.27 g/mol
• Exact Mass: 500.90
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)SC1=S
• InChI: InChI=1S/C19H14BrCl2NO2S2/c1-2-23-18(24)16(27-19(23)26)9-12-7-14(21)17(15(22)8-12)25-10-11-3-5-13(20)6-4-11/h3-9H,2,10H2,1H3/b16-9-
• InChIKey: NXUAQNNVMUTMIH-SXGWCWSVSA-N
• XLogP: 6.56
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.27
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126380275) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)SC1=S.

What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NXUAQNNVMUTMIH-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14BrCl2NO2S2/c1-2-23-18(24)16(27-19(23)26)9-12-7-14(21)17(15(22)8-12)25-10-11-3-5-13(20)6-4-11/h3-9H,2,10H2,1H3/b16-9-.

What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 503.27 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126380275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).