(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H19BrClNO4S2 — CID 126344255

About (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126344255) has the molecular formula C21H19BrClNO4S2 and a molecular weight of 528.88 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126344255
• Molecular Formula: C21H19BrClNO4S2
• Molecular Weight: 528.88 g/mol
• Exact Mass: 526.96
• IUPAC Name: (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc(Br)c1OCC
• InChI: InChI=1S/C21H19BrClNO4S2/c1-4-27-17-9-12(8-14(22)19(17)28-5-2)10-18-20(25)24(21(29)30-18)13-6-7-16(26-3)15(23)11-13/h6-11H,4-5H2,1-3H3/b18-10+
• InChIKey: DIUQFRMRZSUKEV-VCHYOVAHSA-N
• XLogP: 6.31
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.88
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126344255) is (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc(Br)c1OCC.

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

The InChIKey is DIUQFRMRZSUKEV-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19BrClNO4S2/c1-4-27-17-9-12(8-14(22)19(17)28-5-2)10-18-20(25)24(21(29)30-18)13-6-7-16(26-3)15(23)11-13/h6-11H,4-5H2,1-3H3/b18-10+.

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

(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 528.88 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126344255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).