3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C30H29N3O2S2 — CID 542877

About 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 542877) has the molecular formula C30H29N3O2S2 and a molecular weight of 527.72 g/mol. Its IUPAC name is 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 542877
• Molecular Formula: C30H29N3O2S2
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.17
• IUPAC Name: 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C(C=C2Sc3cc(OC)ccc3N2CC)c2ccccc2)S/C1=N/c1ccc(C)cc1
• InChI: InChI=1S/C30H29N3O2S2/c1-5-32-25-17-16-23(35-4)18-26(25)36-27(32)19-24(21-10-8-7-9-11-21)28-29(34)33(6-2)30(37-28)31-22-14-12-20(3)13-15-22/h7-19H,5-6H2,1-4H3/b27-19?,28-24?,31-30+
• InChIKey: MQLSBFZZFVJDOI-OKCFKWBUSA-N
• XLogP: 7.47
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	7.47
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-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 542877) is 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)C(=C(C=C2Sc3cc(OC)ccc3N2CC)c2ccccc2)S/C1=N/c1ccc(C)cc1.

What is the InChIKey of 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is MQLSBFZZFVJDOI-OKCFKWBUSA-N. The full InChI is InChI=1S/C30H29N3O2S2/c1-5-32-25-17-16-23(35-4)18-26(25)36-27(32)19-24(21-10-8-7-9-11-21)28-29(34)33(6-2)30(37-28)31-22-14-12-20(3)13-15-22/h7-19H,5-6H2,1-4H3/b27-19?,28-24?,31-30+.

What are the key properties of 3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

3-ethyl-5-[2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 527.72 g/mol, XLogP of 7.47, 6 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-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 542877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).