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

C18H13Br2ClN2O3S — CID 137064817

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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137064817) has the molecular formula C18H13Br2ClN2O3S and a molecular weight of 532.64 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137064817
• Molecular Formula: C18H13Br2ClN2O3S
• Molecular Weight: 532.64 g/mol
• Exact Mass: 529.87
• IUPAC Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C18H13Br2ClN2O3S/c1-8-10(21)4-3-5-11(8)22-18-23-17(25)13(27-18)7-9-6-12(26-2)16(24)15(20)14(9)19/h3-7,24H,1-2H3,(H,22,23,25)/b13-7-
• InChIKey: VNPJKRXXBQADGY-QPEQYQDCSA-N
• XLogP: 5.78
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.78
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 (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137064817) is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)c(Br)c(Br)c1O.

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

The InChIKey is VNPJKRXXBQADGY-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H13Br2ClN2O3S/c1-8-10(21)4-3-5-11(8)22-18-23-17(25)13(27-18)7-9-6-12(26-2)16(24)15(20)14(9)19/h3-7,24H,1-2H3,(H,22,23,25)/b13-7-.

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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 532.64 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).