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

C24H19N3O2S2 — CID 3838601

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

3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3838601) has the molecular formula C24H19N3O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 3838601
• Molecular Formula: C24H19N3O2S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.09
• IUPAC Name: 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\SC(=C3Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C24H19N3O2S2/c1-15-7-9-16(10-8-15)25-24-27(17-11-13-18(28)14-12-17)22(29)21(31-24)23-26(2)19-5-3-4-6-20(19)30-23/h3-14,28H,1-2H3/b23-21?,25-24-
• InChIKey: BVJSFNFFKGSJEW-OJQMOGMSSA-N
• XLogP: 5.88
• TPSA: 56.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
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-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 3838601) is 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\SC(=C3Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1.

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

The InChIKey is BVJSFNFFKGSJEW-OJQMOGMSSA-N. The full InChI is InChI=1S/C24H19N3O2S2/c1-15-7-9-16(10-8-15)25-24-27(17-11-13-18(28)14-12-17)22(29)21(31-24)23-26(2)19-5-3-4-6-20(19)30-23/h3-14,28H,1-2H3/b23-21?,25-24-.

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

3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 445.57 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3838601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).