4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol

C18H13N3O2S — CID 135436607

IUPAC4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol
SMILESCc1c(O)c(/N=N/c2nc3ccccc3s2)c2ccccc2c1O
InChIInChI=1S/C18H13N3O2S/c1-10-16(22)12-7-3-2-6-11(12)15(17(10)23)20-21-18-19-13-8-4-5-9-14(13)24-18/h2-9,22-23H,1H3/b21-20+
InChIKeyRFOBGRDBELPUSF-QZQOTICOSA-N
MW335.39 g/mol
LogP5.58
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol

4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol (PubChem CID 135436607) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol
PubChem CID135436607
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol
SMILESCc1c(O)c(/N=N/c2nc3ccccc3s2)c2ccccc2c1O
InChIInChI=1S/C18H13N3O2S/c1-10-16(22)12-7-3-2-6-11(12)15(17(10)23)20-21-18-19-13-8-4-5-9-14(13)24-18/h2-9,22-23H,1H3/b21-20+
InChIKeyRFOBGRDBELPUSF-QZQOTICOSA-N
XLogP5.58
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.39
LogP ≤ 55.58
H-Bond Donors ≤ 52
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

3-(1,3-benzothiazol-2-yldiazenyl)-7-methyl-1H-indol-2-ol
CID 135775140
3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol
CID 3564277
3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol
CID 3696181
4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol
CID 137184565
2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol
CID 136723394
3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol
CID 4264321
6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol
CID 169013733
3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol
CID 136867779
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
CID 163643929
1-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]naphthalen-2-ol
CID 2311776
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol?
The IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol (CID 135436607) is 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol is Cc1c(O)c(/N=N/c2nc3ccccc3s2)c2ccccc2c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol?
The InChIKey is RFOBGRDBELPUSF-QZQOTICOSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-10-16(22)12-7-3-2-6-11(12)15(17(10)23)20-21-18-19-13-8-4-5-9-14(13)24-18/h2-9,22-23H,1H3/b21-20+.
What are the key properties of 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol?
4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol has a molecular weight of 335.39 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol is sourced from PubChem (CID 135436607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).