2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C21H17Cl2N3O4S3Se — CID 59600926

About 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59600926) has the molecular formula C21H17Cl2N3O4S3Se and a molecular weight of 621.45 g/mol. Its IUPAC name is 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59600926
• Molecular Formula: C21H17Cl2N3O4S3Se
• Molecular Weight: 621.45 g/mol
• Exact Mass: 620.89
• IUPAC Name: 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1/C(=C/C=c2/s/c(=C3\SC(=S)N(CC(=O)O)C3=O)n(CC)c2=O)[Se]c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C21H17Cl2N3O4S3Se/c1-3-24-12-7-10(22)11(23)8-14(12)34-15(24)6-5-13-18(29)25(4-2)20(32-13)17-19(30)26(9-16(27)28)21(31)33-17/h5-8H,3-4,9H2,1-2H3,(H,27,28)/b13-5+,15-6-,20-17-
• InChIKey: UUFFQOIFSWIHJS-FBNNHVQCSA-N
• XLogP: 1.78
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.45
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 59600926) is 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCN1/C(=C/C=c2/s/c(=C3\SC(=S)N(CC(=O)O)C3=O)n(CC)c2=O)[Se]c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is UUFFQOIFSWIHJS-FBNNHVQCSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4S3Se/c1-3-24-12-7-10(22)11(23)8-14(12)34-15(24)6-5-13-18(29)25(4-2)20(32-13)17-19(30)26(9-16(27)28)21(31)33-17/h5-8H,3-4,9H2,1-2H3,(H,27,28)/b13-5+,15-6-,20-17-.

What are the key properties of 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 621.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(5E)-5-[(2Z)-2-(5,6-dichloro-3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59600926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).