(5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C24H25N3O3S2 — CID 6066539

About (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6066539) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6066539
• Molecular Formula: C24H25N3O3S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.13
• IUPAC Name: (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc2c(c1)S/C(=C\C=C1\S/C(=N\c3ccc(OC)cc3)N(CC)C1=O)N2C
• InChI: InChI=1S/C24H25N3O3S2/c1-5-27-23(28)20(32-24(27)25-16-7-9-17(29-4)10-8-16)13-14-22-26(3)19-12-11-18(30-6-2)15-21(19)31-22/h7-15H,5-6H2,1-4H3/b20-13+,22-14-,25-24-
• InChIKey: BGSSKQIDJNEQNT-BSTYAXJHSA-N
• XLogP: 5.64
• TPSA: 54.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 6066539) is (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc2c(c1)S/C(=C\C=C1\S/C(=N\c3ccc(OC)cc3)N(CC)C1=O)N2C.

What is the InChIKey of (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is BGSSKQIDJNEQNT-BSTYAXJHSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c1-5-27-23(28)20(32-24(27)25-16-7-9-17(29-4)10-8-16)13-14-22-26(3)19-12-11-18(30-6-2)15-21(19)31-22/h7-15H,5-6H2,1-4H3/b20-13+,22-14-,25-24-.

What are the key properties of (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 467.62 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6066539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).