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

C27H25ClN2O3S — CID 6112188

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

(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6112188) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6112188
• Molecular Formula: C27H25ClN2O3S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.13
• IUPAC Name: (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1/N=C1\S/C(=C/c2cc(Cl)cc(OC)c2O)C(=O)N1c1ccccc1CC
• InChI: InChI=1S/C27H25ClN2O3S/c1-4-17-10-6-8-12-21(17)29-27-30(22-13-9-7-11-18(22)5-2)26(32)24(34-27)15-19-14-20(28)16-23(33-3)25(19)31/h6-16,31H,4-5H2,1-3H3/b24-15+,29-27-
• InChIKey: UNPUFMNZAUGNNX-BEJYLZJOSA-N
• XLogP: 6.99
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 6112188) is (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccccc1/N=C1\S/C(=C/c2cc(Cl)cc(OC)c2O)C(=O)N1c1ccccc1CC.

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

The InChIKey is UNPUFMNZAUGNNX-BEJYLZJOSA-N. The full InChI is InChI=1S/C27H25ClN2O3S/c1-4-17-10-6-8-12-21(17)29-27-30(22-13-9-7-11-18(22)5-2)26(32)24(34-27)15-19-14-20(28)16-23(33-3)25(19)31/h6-16,31H,4-5H2,1-3H3/b24-15+,29-27-.

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

(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 493.03 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6112188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).