5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid

C17H11N3O4S2 — CID 171384167

IUPAC5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3nc4ccccc4s3)c(O)ccc2c1
InChIInChI=1S/C17H11N3O4S2/c21-14-8-5-10-9-11(26(22,23)24)6-7-12(10)16(14)19-20-17-18-13-3-1-2-4-15(13)25-17/h1-9,21H,(H,22,23,24)/b20-19+
InChIKeyPSYYYXJLEUGMEW-FMQUCBEESA-N
MW385.43 g/mol
LogP4.82
Rot. Bonds3

About 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid

5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid (PubChem CID 171384167) has the molecular formula C17H11N3O4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
PubChem CID171384167
Molecular FormulaC17H11N3O4S2
Molecular Weight385.43 g/mol
Exact Mass385.02
IUPAC Name5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3nc4ccccc4s3)c(O)ccc2c1
InChIInChI=1S/C17H11N3O4S2/c21-14-8-5-10-9-11(26(22,23)24)6-7-12(10)16(14)19-20-17-18-13-3-1-2-4-15(13)25-17/h1-9,21H,(H,22,23,24)/b20-19+
InChIKeyPSYYYXJLEUGMEW-FMQUCBEESA-N
XLogP4.82
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 170850429
CID 170850429
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
CID 170839374
CID 170839374
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 137235039
CID 137235039
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
6-hydroxy-5-nitrosonaphthalene-2-sulfonic acid;iron
CID 175582411
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
CID 137221884
CID 137221884
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid (CID 171384167) is 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2c(/N=N/c3nc4ccccc4s3)c(O)ccc2c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is PSYYYXJLEUGMEW-FMQUCBEESA-N. The full InChI is InChI=1S/C17H11N3O4S2/c21-14-8-5-10-9-11(26(22,23)24)6-7-12(10)16(14)19-20-17-18-13-3-1-2-4-15(13)25-17/h1-9,21H,(H,22,23,24)/b20-19+.
What are the key properties of 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid?
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 385.43 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 171384167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).