2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one

C28H20N6O3S2 — CID 135428438

About 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one

2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one (PubChem CID 135428438) has the molecular formula C28H20N6O3S2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 135428438
• Molecular Formula: C28H20N6O3S2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.10
• IUPAC Name: 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one
• SMILES: O=C1CSC(c2cc(/N=N/c3nc4ccccc4s3)ccc2O)N1c1cc(O)ccc1/N=N/c1ccccc1
• InChI: InChI=1S/C28H20N6O3S2/c35-19-11-12-21(32-30-17-6-2-1-3-7-17)23(15-19)34-26(37)16-38-27(34)20-14-18(10-13-24(20)36)31-33-28-29-22-8-4-5-9-25(22)39-28/h1-15,27,35-36H,16H2/b32-30+,33-31+
• InChIKey: SPBLFDRZIWSGMJ-RRPBDJRISA-N
• XLogP: 8.32
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one (CID 135428438) is 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2cc(/N=N/c3nc4ccccc4s3)ccc2O)N1c1cc(O)ccc1/N=N/c1ccccc1.

What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is SPBLFDRZIWSGMJ-RRPBDJRISA-N. The full InChI is InChI=1S/C28H20N6O3S2/c35-19-11-12-21(32-30-17-6-2-1-3-7-17)23(15-19)34-26(37)16-38-27(34)20-14-18(10-13-24(20)36)31-33-28-29-22-8-4-5-9-25(22)39-28/h1-15,27,35-36H,16H2/b32-30+,33-31+.

What are the key properties of 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one?

2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 552.64 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-(5-hydroxy-2-phenyldiazenylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135428438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).