(5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H15Cl2N3O3S2 — CID 137059548

About (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 137059548) has the molecular formula C23H15Cl2N3O3S2 and a molecular weight of 516.43 g/mol. Its IUPAC name is (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 137059548
• Molecular Formula: C23H15Cl2N3O3S2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 514.99
• IUPAC Name: (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cc(/N=N/c4ccc(Cl)cc4Cl)ccc3O)SC2=S)cc1
• InChI: InChI=1S/C23H15Cl2N3O3S2/c1-31-17-6-4-16(5-7-17)28-22(30)21(33-23(28)32)11-13-10-15(3-9-20(13)29)26-27-19-8-2-14(24)12-18(19)25/h2-12,29H,1H3/b21-11+,27-26+
• InChIKey: FNEMYVIRWUFLMP-GMEOSHFQSA-N
• XLogP: 7.53
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 137059548) is (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cc(/N=N/c4ccc(Cl)cc4Cl)ccc3O)SC2=S)cc1.

What is the InChIKey of (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FNEMYVIRWUFLMP-GMEOSHFQSA-N. The full InChI is InChI=1S/C23H15Cl2N3O3S2/c1-31-17-6-4-16(5-7-17)28-22(30)21(33-23(28)32)11-13-10-15(3-9-20(13)29)26-27-19-8-2-14(24)12-18(19)25/h2-12,29H,1H3/b21-11+,27-26+.

What are the key properties of (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 516.43 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 137059548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).