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

C18H13Br2ClN2O2S — CID 137136702

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137136702) has the molecular formula C18H13Br2ClN2O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137136702
• Molecular Formula: C18H13Br2ClN2O2S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 513.88
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1Br
• InChI: InChI=1S/C18H13Br2ClN2O2S/c1-9-13(21)4-3-5-14(9)22-18-23-17(24)15(26-18)8-10-6-11(19)16(25-2)12(20)7-10/h3-8H,1-2H3,(H,22,23,24)/b15-8+
• InChIKey: SAMGOIZLMDWXSW-OVCLIPMQSA-N
• XLogP: 6.07
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137136702) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1Br.

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

The InChIKey is SAMGOIZLMDWXSW-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H13Br2ClN2O2S/c1-9-13(21)4-3-5-14(9)22-18-23-17(24)15(26-18)8-10-6-11(19)16(25-2)12(20)7-10/h3-8H,1-2H3,(H,22,23,24)/b15-8+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 516.64 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).