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

C20H19BrN2O3S — CID 135642564

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

(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135642564) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135642564
• Molecular Formula: C20H19BrN2O3S
• Molecular Weight: 447.35 g/mol
• Exact Mass: 446.03
• IUPAC Name: (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc1OC
• InChI: InChI=1S/C20H19BrN2O3S/c1-4-26-18-14(21)9-13(10-16(18)25-3)11-17-19(24)23-20(27-17)22-15-8-6-5-7-12(15)2/h5-11H,4H2,1-3H3,(H,22,23,24)/b17-11-
• InChIKey: BCTYUNKGZWFLNH-BOPFTXTBSA-N
• XLogP: 5.06
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.35
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135642564) is (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc1OC.

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

The InChIKey is BCTYUNKGZWFLNH-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-4-26-18-14(21)9-13(10-16(18)25-3)11-17-19(24)23-20(27-17)22-15-8-6-5-7-12(15)2/h5-11H,4H2,1-3H3,(H,22,23,24)/b17-11-.

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

(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 447.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135642564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).