4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol

C22H21N3O2S — CID 136846941

IUPAC4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol
SMILESCCCCOc1cc(/N=N/c2nc3ccc(C)cc3s2)c(O)c2ccccc12
InChIInChI=1S/C22H21N3O2S/c1-3-4-11-27-19-13-18(21(26)16-8-6-5-7-15(16)19)24-25-22-23-17-10-9-14(2)12-20(17)28-22/h5-10,12-13,26H,3-4,11H2,1-2H3/b25-24+
InChIKeyOLTZHRBXMNIPQO-OCOZRVBESA-N
MW391.50 g/mol
LogP7.06
Rot. Bonds6

About 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol

4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol (PubChem CID 136846941) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol.

Molecular Properties

Compound Name4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol
PubChem CID136846941
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol
SMILESCCCCOc1cc(/N=N/c2nc3ccc(C)cc3s2)c(O)c2ccccc12
InChIInChI=1S/C22H21N3O2S/c1-3-4-11-27-19-13-18(21(26)16-8-6-5-7-15(16)19)24-25-22-23-17-10-9-14(2)12-20(17)28-22/h5-10,12-13,26H,3-4,11H2,1-2H3/b25-24+
InChIKeyOLTZHRBXMNIPQO-OCOZRVBESA-N
XLogP7.06
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol?
The IUPAC name of 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol (CID 136846941) is 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol.
What is the SMILES notation for 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol?
The canonical SMILES for 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol is CCCCOc1cc(/N=N/c2nc3ccc(C)cc3s2)c(O)c2ccccc12.
What is the InChIKey of 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol?
The InChIKey is OLTZHRBXMNIPQO-OCOZRVBESA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-4-11-27-19-13-18(21(26)16-8-6-5-7-15(16)19)24-25-22-23-17-10-9-14(2)12-20(17)28-22/h5-10,12-13,26H,3-4,11H2,1-2H3/b25-24+.
What are the key properties of 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol?
4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol has a molecular weight of 391.50 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol is sourced from PubChem (CID 136846941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).