4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol

C14H9Cl2N3O2S — CID 137184565

IUPAC4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol
SMILESCOc1cc(O)c(Cl)c(Cl)c1/N=N/c1nc2ccccc2s1
InChIInChI=1S/C14H9Cl2N3O2S/c1-21-9-6-8(20)11(15)12(16)13(9)18-19-14-17-7-4-2-3-5-10(7)22-14/h2-6,20H,1H3/b19-18+
InChIKeySUIJZILYCKSHIK-VHEBQXMUSA-N
MW354.22 g/mol
LogP5.73
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol

4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol (PubChem CID 137184565) has the molecular formula C14H9Cl2N3O2S and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol
PubChem CID137184565
Molecular FormulaC14H9Cl2N3O2S
Molecular Weight354.22 g/mol
Exact Mass352.98
IUPAC Name4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol
SMILESCOc1cc(O)c(Cl)c(Cl)c1/N=N/c1nc2ccccc2s1
InChIInChI=1S/C14H9Cl2N3O2S/c1-21-9-6-8(20)11(15)12(16)13(9)18-19-14-17-7-4-2-3-5-10(7)22-14/h2-6,20H,1H3/b19-18+
InChIKeySUIJZILYCKSHIK-VHEBQXMUSA-N
XLogP5.73
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.22
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol
CID 135436607
2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol
CID 136723394
1-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]naphthalen-2-ol
CID 2311776
3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol
CID 3564277
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol
CID 5193579
3-(1,3-benzothiazol-2-yldiazenyl)-7-methyl-1H-indol-2-ol
CID 135775140
1-[(3E)-3-(1,3-benzothiazol-2-ylimino)-5-(3-hydroxy-4-methoxyphenyl)pyrazolidin-1-yl]ethanone
CID 135924374
2-(1,3-benzothiazol-2-yl)-3,5-dimethoxyphenol
CID 136746012
3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol
CID 4264321
3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol
CID 3696181

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol (CID 137184565) is 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol is COc1cc(O)c(Cl)c(Cl)c1/N=N/c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol?
The InChIKey is SUIJZILYCKSHIK-VHEBQXMUSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2S/c1-21-9-6-8(20)11(15)12(16)13(9)18-19-14-17-7-4-2-3-5-10(7)22-14/h2-6,20H,1H3/b19-18+.
What are the key properties of 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol?
4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol has a molecular weight of 354.22 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol is sourced from PubChem (CID 137184565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).