3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C17H10BrN3O8S3 — CID 136898875

IUPAC3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3nc4ccc(Br)cc4s3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C17H10BrN3O8S3/c18-8-1-2-10-12(5-8)30-17(19-10)21-20-15-13(32(27,28)29)4-7-3-9(31(24,25)26)6-11(22)14(7)16(15)23/h1-6,22-23H,(H,24,25,26)(H,27,28,29)/b21-20+
InChIKeySFHVQQYRQWOMJU-QZQOTICOSA-N
MW560.39 g/mol
LogP4.53
Rot. Bonds4

About 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136898875) has the molecular formula C17H10BrN3O8S3 and a molecular weight of 560.39 g/mol. Its IUPAC name is 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
PubChem CID136898875
Molecular FormulaC17H10BrN3O8S3
Molecular Weight560.39 g/mol
Exact Mass558.88
IUPAC Name3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3nc4ccc(Br)cc4s3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C17H10BrN3O8S3/c18-8-1-2-10-12(5-8)30-17(19-10)21-20-15-13(32(27,28)29)4-7-3-9(31(24,25)26)6-11(22)14(7)16(15)23/h1-6,22-23H,(H,24,25,26)(H,27,28,29)/b21-20+
InChIKeySFHVQQYRQWOMJU-QZQOTICOSA-N
XLogP4.53
TPSA186.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.39
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid
CID 4169388
CID 137221871
CID 137221871
CID 156592425
CID 156592425
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
CID 136729284
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
CID 137218003
CID 137218003
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
CID 136722755
CID 136722755

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 136898875) is 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3nc4ccc(Br)cc4s3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is SFHVQQYRQWOMJU-QZQOTICOSA-N. The full InChI is InChI=1S/C17H10BrN3O8S3/c18-8-1-2-10-12(5-8)30-17(19-10)21-20-15-13(32(27,28)29)4-7-3-9(31(24,25)26)6-11(22)14(7)16(15)23/h1-6,22-23H,(H,24,25,26)(H,27,28,29)/b21-20+.
What are the key properties of 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 560.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136898875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).