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

C25H18Cl4N2O2S — CID 126084674

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126084674) has the molecular formula C25H18Cl4N2O2S and a molecular weight of 552.31 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126084674
• Molecular Formula: C25H18Cl4N2O2S
• Molecular Weight: 552.31 g/mol
• Exact Mass: 549.98
• IUPAC Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N\c2ccc(C)c(Cl)c2)N(c2ccc(C)c(Cl)c2)C1=O
• InChI: InChI=1S/C25H18Cl4N2O2S/c1-13-4-6-17(11-19(13)27)30-25-31(18-7-5-14(2)20(28)12-18)24(32)22(34-25)9-15-8-16(26)10-21(29)23(15)33-3/h4-12H,1-3H3/b22-9+,30-25-
• InChIKey: BPHSMCAIWHOKGT-VHRVEHFKSA-N
• XLogP: 8.73
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.31
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126084674) is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N\c2ccc(C)c(Cl)c2)N(c2ccc(C)c(Cl)c2)C1=O.

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

The InChIKey is BPHSMCAIWHOKGT-VHRVEHFKSA-N. The full InChI is InChI=1S/C25H18Cl4N2O2S/c1-13-4-6-17(11-19(13)27)30-25-31(18-7-5-14(2)20(28)12-18)24(32)22(34-25)9-15-8-16(26)10-21(29)23(15)33-3/h4-12H,1-3H3/b22-9+,30-25-.

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 552.31 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126084674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).