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

C24H19N3O4S2 — CID 4595231

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

3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 4595231) has the molecular formula C24H19N3O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 4595231
• Molecular Formula: C24H19N3O4S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.08
• IUPAC Name: 3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3cccc(O)c3)N(c3ccc(O)cc3)C1=O)S2
• InChI: InChI=1S/C24H19N3O4S2/c1-26-19-13-18(31-2)10-11-20(19)32-23(26)21-22(30)27(15-6-8-16(28)9-7-15)24(33-21)25-14-4-3-5-17(29)12-14/h3-13,28-29H,1-2H3/b23-21?,25-24-
• InChIKey: PEGBLRUXDVIQCQ-OJQMOGMSSA-N
• XLogP: 5.29
• TPSA: 85.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.29
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 3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 4595231) is 3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3cccc(O)c3)N(c3ccc(O)cc3)C1=O)S2.

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

The InChIKey is PEGBLRUXDVIQCQ-OJQMOGMSSA-N. The full InChI is InChI=1S/C24H19N3O4S2/c1-26-19-13-18(31-2)10-11-20(19)32-23(26)21-22(30)27(15-6-8-16(28)9-7-15)24(33-21)25-14-4-3-5-17(29)12-14/h3-13,28-29H,1-2H3/b23-21?,25-24-.

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

3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 477.57 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4595231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).