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

C18H13BrClNO2S2 — CID 6251665

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

(5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6251665) has the molecular formula C18H13BrClNO2S2 and a molecular weight of 454.80 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6251665
• Molecular Formula: C18H13BrClNO2S2
• Molecular Weight: 454.80 g/mol
• Exact Mass: 452.93
• IUPAC Name: (5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(Cl)cc1/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O
• InChI: InChI=1S/C18H13BrClNO2S2/c1-2-23-15-8-5-13(20)9-11(15)10-16-17(22)21(18(24)25-16)14-6-3-12(19)4-7-14/h3-10H,2H2,1H3/b16-10-
• InChIKey: FEOXDZJQSCHDGD-YBEGLDIGSA-N
• XLogP: 5.91
• 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	5.91
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)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6251665) is (5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(Cl)cc1/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O.

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

The InChIKey is FEOXDZJQSCHDGD-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H13BrClNO2S2/c1-2-23-15-8-5-13(20)9-11(15)10-16-17(22)21(18(24)25-16)14-6-3-12(19)4-7-14/h3-10H,2H2,1H3/b16-10-.

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

(5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.80 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6251665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).