2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol

C25H17N3OS — CID 174787290

IUPAC2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2cc(-c3ccc(/N=N/c4ccccc4)cc3)ccc2s1
InChIInChI=1S/C25H17N3OS/c29-23-9-5-4-8-21(23)25-26-22-16-18(12-15-24(22)30-25)17-10-13-20(14-11-17)28-27-19-6-2-1-3-7-19/h1-16,29H/b28-27+
InChIKeyHBVMKYHCYGVVCB-BYYHNAKLSA-N
MW407.50 g/mol
LogP7.75
Rot. Bonds4

About 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol

2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol (PubChem CID 174787290) has the molecular formula C25H17N3OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol
PubChem CID174787290
Molecular FormulaC25H17N3OS
Molecular Weight407.50 g/mol
Exact Mass407.11
IUPAC Name2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2cc(-c3ccc(/N=N/c4ccccc4)cc3)ccc2s1
InChIInChI=1S/C25H17N3OS/c29-23-9-5-4-8-21(23)25-26-22-16-18(12-15-24(22)30-25)17-10-13-20(14-11-17)28-27-19-6-2-1-3-7-19/h1-16,29H/b28-27+
InChIKeyHBVMKYHCYGVVCB-BYYHNAKLSA-N
XLogP7.75
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline
CID 153182359
2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
CID 137078966
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
CID 3095792
2-phenyl-1,3-benzothiazole-5,6-diol
CID 141168347
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol (CID 174787290) is 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol is Oc1ccccc1-c1nc2cc(-c3ccc(/N=N/c4ccccc4)cc3)ccc2s1.
What is the InChIKey of 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol?
The InChIKey is HBVMKYHCYGVVCB-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H17N3OS/c29-23-9-5-4-8-21(23)25-26-22-16-18(12-15-24(22)30-25)17-10-13-20(14-11-17)28-27-19-6-2-1-3-7-19/h1-16,29H/b28-27+.
What are the key properties of 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol?
2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol has a molecular weight of 407.50 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 174787290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).