3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C27H25N3O2S2 — CID 3836710

About 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3836710) has the molecular formula C27H25N3O2S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 3836710
• Molecular Formula: C27H25N3O2S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.14
• IUPAC Name: 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=C2Sc3c(ccc4ccccc34)N2CC)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C27H25N3O2S2/c1-4-29-22-15-10-18-8-6-7-9-21(18)25(22)34-24(29)17-16-23-26(31)30(5-2)27(33-23)28-19-11-13-20(32-3)14-12-19/h6-17H,4-5H2,1-3H3/b23-16?,24-17?,28-27-
• InChIKey: RAKGSGZKDQGOEO-QNNKRRKUSA-N
• XLogP: 6.79
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 3836710) is 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=C2Sc3c(ccc4ccccc34)N2CC)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is RAKGSGZKDQGOEO-QNNKRRKUSA-N. The full InChI is InChI=1S/C27H25N3O2S2/c1-4-29-22-15-10-18-8-6-7-9-21(18)25(22)34-24(29)17-16-23-26(31)30(5-2)27(33-23)28-19-11-13-20(32-3)14-12-19/h6-17H,4-5H2,1-3H3/b23-16?,24-17?,28-27-.

What are the key properties of 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 487.65 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3836710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).