(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

C19H15Br2ClN2O3S — CID 137129140

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137129140) has the molecular formula C19H15Br2ClN2O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137129140
• Molecular Formula: C19H15Br2ClN2O3S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 543.89
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C19H15Br2ClN2O3S/c1-3-27-13-7-10(15(20)16(21)17(13)25)8-14-18(26)24-19(28-14)23-12-6-4-5-11(22)9(12)2/h4-8,25H,3H2,1-2H3,(H,23,24,26)/b14-8+
• InChIKey: JOUQQLANRPMPQY-RIYZIHGNSA-N
• XLogP: 6.17
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
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 (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137129140) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c(Br)c(Br)c1O.

What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is JOUQQLANRPMPQY-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H15Br2ClN2O3S/c1-3-27-13-7-10(15(20)16(21)17(13)25)8-14-18(26)24-19(28-14)23-12-6-4-5-11(22)9(12)2/h4-8,25H,3H2,1-2H3,(H,23,24,26)/b14-8+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 546.67 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137129140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).