4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol

C26H18N6O2S — CID 135428392

IUPAC4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol
SMILESOc1ccc(/N=N/c2ccccc2)c(/N=C/c2cc(/N=N/c3nc4ccccc4s3)ccc2O)c1
InChIInChI=1S/C26H18N6O2S/c33-20-11-12-21(31-29-18-6-2-1-3-7-18)23(15-20)27-16-17-14-19(10-13-24(17)34)30-32-26-28-22-8-4-5-9-25(22)35-26/h1-16,33-34H/b27-16+,31-29+,32-30+
InChIKeySQIZSZXEMLEWCC-PGKNTXABSA-N
MW478.54 g/mol
LogP8.29
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol

4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol (PubChem CID 135428392) has the molecular formula C26H18N6O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol
PubChem CID135428392
Molecular FormulaC26H18N6O2S
Molecular Weight478.54 g/mol
Exact Mass478.12
IUPAC Name4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol
SMILESOc1ccc(/N=N/c2ccccc2)c(/N=C/c2cc(/N=N/c3nc4ccccc4s3)ccc2O)c1
InChIInChI=1S/C26H18N6O2S/c33-20-11-12-21(31-29-18-6-2-1-3-7-18)23(15-20)27-16-17-14-19(10-13-24(17)34)30-32-26-28-22-8-4-5-9-25(22)35-26/h1-16,33-34H/b27-16+,31-29+,32-30+
InChIKeySQIZSZXEMLEWCC-PGKNTXABSA-N
XLogP8.29
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol (CID 135428392) is 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol is Oc1ccc(/N=N/c2ccccc2)c(/N=C/c2cc(/N=N/c3nc4ccccc4s3)ccc2O)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol?
The InChIKey is SQIZSZXEMLEWCC-PGKNTXABSA-N. The full InChI is InChI=1S/C26H18N6O2S/c33-20-11-12-21(31-29-18-6-2-1-3-7-18)23(15-20)27-16-17-14-19(10-13-24(17)34)30-32-26-28-22-8-4-5-9-25(22)35-26/h1-16,33-34H/b27-16+,31-29+,32-30+.
What are the key properties of 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol?
4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol has a molecular weight of 478.54 g/mol, XLogP of 8.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol is sourced from PubChem (CID 135428392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).