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

C28H19BrN6O3S2 — CID 135428445

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

2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one (PubChem CID 135428445) has the molecular formula C28H19BrN6O3S2 and a molecular weight of 631.54 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one
• PubChem CID: 135428445
• Molecular Formula: C28H19BrN6O3S2
• Molecular Weight: 631.54 g/mol
• Exact Mass: 630.01
• IUPAC Name: 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one
• SMILES: O=C1CSC(c2cc(/N=N/c3nc4ccccc4s3)ccc2O)N1c1cc(O)ccc1/N=N/c1ccc(Br)cc1
• InChI: InChI=1S/C28H19BrN6O3S2/c29-16-5-7-17(8-6-16)31-33-21-11-10-19(36)14-23(21)35-26(38)15-39-27(35)20-13-18(9-12-24(20)37)32-34-28-30-22-3-1-2-4-25(22)40-28/h1-14,27,36-37H,15H2/b33-31+,34-32+
• InChIKey: DYOLBYRTXJEHFF-FMWAKIAMSA-N
• XLogP: 9.08
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.54
LogP ≤ 5	9.08
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-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one (CID 135428445) is 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one is O=C1CSC(c2cc(/N=N/c3nc4ccccc4s3)ccc2O)N1c1cc(O)ccc1/N=N/c1ccc(Br)cc1.

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

The InChIKey is DYOLBYRTXJEHFF-FMWAKIAMSA-N. The full InChI is InChI=1S/C28H19BrN6O3S2/c29-16-5-7-17(8-6-16)31-33-21-11-10-19(36)14-23(21)35-26(38)15-39-27(35)20-13-18(9-12-24(20)37)32-34-28-30-22-3-1-2-4-25(22)40-28/h1-14,27,36-37H,15H2/b33-31+,34-32+.

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

2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one has a molecular weight of 631.54 g/mol, XLogP of 9.08, 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-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135428445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).