(5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H9BrClNO2S2 — CID 126212704

About (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126212704) has the molecular formula C16H9BrClNO2S2 and a molecular weight of 426.74 g/mol. Its IUPAC name is (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126212704
• Molecular Formula: C16H9BrClNO2S2
• Molecular Weight: 426.74 g/mol
• Exact Mass: 424.89
• IUPAC Name: (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(O)c(Cl)c2)SC(=S)N1c1cccc(Br)c1
• InChI: InChI=1S/C16H9BrClNO2S2/c17-10-2-1-3-11(8-10)19-15(21)14(23-16(19)22)7-9-4-5-13(20)12(18)6-9/h1-8,20H/b14-7+
• InChIKey: OZPOKGKCJUPANO-VGOFMYFVSA-N
• XLogP: 5.21
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.74
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126212704) is (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(O)c(Cl)c2)SC(=S)N1c1cccc(Br)c1.

What is the InChIKey of (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OZPOKGKCJUPANO-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H9BrClNO2S2/c17-10-2-1-3-11(8-10)19-15(21)14(23-16(19)22)7-9-4-5-13(20)12(18)6-9/h1-8,20H/b14-7+.

What are the key properties of (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 426.74 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126212704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).