(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C21H20BrClN2O3S — CID 137063955

About (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137063955) has the molecular formula C21H20BrClN2O3S and a molecular weight of 495.83 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137063955
• Molecular Formula: C21H20BrClN2O3S
• Molecular Weight: 495.83 g/mol
• Exact Mass: 494.01
• IUPAC Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc1OC
• InChI: InChI=1S/C21H20BrClN2O3S/c1-5-28-19-15(23)8-13(9-16(19)27-4)10-17-20(26)25-21(29-17)24-14-6-11(2)18(22)12(3)7-14/h6-10H,5H2,1-4H3,(H,24,25,26)/b17-10-
• InChIKey: JNWUTNLPHCWQJS-YVLHZVERSA-N
• XLogP: 6.02
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.83
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137063955) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)cc1OC.

What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is JNWUTNLPHCWQJS-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20BrClN2O3S/c1-5-28-19-15(23)8-13(9-16(19)27-4)10-17-20(26)25-21(29-17)24-14-6-11(2)18(22)12(3)7-14/h6-10H,5H2,1-4H3,(H,24,25,26)/b17-10-.

What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 495.83 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).