(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13BrClNO2S2 — CID 2294146

About (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2294146) has the molecular formula C18H13BrClNO2S2 and a molecular weight of 454.80 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2294146
• Molecular Formula: C18H13BrClNO2S2
• Molecular Weight: 454.80 g/mol
• Exact Mass: 452.93
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S
• InChI: InChI=1S/C18H13BrClNO2S2/c1-21-17(22)16(25-18(21)24)9-12-8-13(19)4-7-15(12)23-10-11-2-5-14(20)6-3-11/h2-9H,10H2,1H3/b16-9+
• InChIKey: OKYXKOROFGUDNW-CXUHLZMHSA-N
• XLogP: 5.51
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.80
LogP ≤ 5	5.51
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 (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2294146) is (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S.

What is the InChIKey of (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OKYXKOROFGUDNW-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13BrClNO2S2/c1-21-17(22)16(25-18(21)24)9-12-8-13(19)4-7-15(12)23-10-11-2-5-14(20)6-3-11/h2-9H,10H2,1H3/b16-9+.

What are the key properties of (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.80 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2294146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).