5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one

C26H23N3O4S2 — CID 3543729

About 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one

5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 3543729) has the molecular formula C26H23N3O4S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 3543729
• Molecular Formula: C26H23N3O4S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.11
• IUPAC Name: 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3ccc(O)c(C)c3)N(c3ccc(O)cc3)C2=O)Sc2ccc(OC)cc21
• InChI: InChI=1S/C26H23N3O4S2/c1-4-28-20-14-19(33-3)10-12-22(20)34-25(28)23-24(32)29(17-6-8-18(30)9-7-17)26(35-23)27-16-5-11-21(31)15(2)13-16/h5-14,30-31H,4H2,1-3H3/b25-23?,27-26-
• InChIKey: FAIUKYSRJIOLKF-ZUAQKOPXSA-N
• XLogP: 5.98
• TPSA: 85.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one (CID 3543729) is 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3ccc(O)c(C)c3)N(c3ccc(O)cc3)C2=O)Sc2ccc(OC)cc21.

What is the InChIKey of 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?

The InChIKey is FAIUKYSRJIOLKF-ZUAQKOPXSA-N. The full InChI is InChI=1S/C26H23N3O4S2/c1-4-28-20-14-19(33-3)10-12-22(20)34-25(28)23-24(32)29(17-6-8-18(30)9-7-17)26(35-23)27-16-5-11-21(31)15(2)13-16/h5-14,30-31H,4H2,1-3H3/b25-23?,27-26-.

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

5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 505.62 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-hydroxy-3-methylphenyl)imino-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3543729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).