4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid

C14H11N3O8S3 — CID 136729284

IUPAC4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
SMILESCc1ccc2nc(/N=N/c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c3O)sc2c1
InChIInChI=1S/C14H11N3O8S3/c1-6-2-3-7-8(4-6)26-14(15-7)17-16-11-9(27(20,21)22)5-10(28(23,24)25)12(18)13(11)19/h2-5,18-19H,1H3,(H,20,21,22)(H,23,24,25)/b17-16+
InChIKeyHIJCXHRCDFWWNX-WUKNDPDISA-N
MW445.46 g/mol
LogP2.92
Rot. Bonds4

About 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid

4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid (PubChem CID 136729284) has the molecular formula C14H11N3O8S3 and a molecular weight of 445.46 g/mol. Its IUPAC name is 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
PubChem CID136729284
Molecular FormulaC14H11N3O8S3
Molecular Weight445.46 g/mol
Exact Mass444.97
IUPAC Name4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
SMILESCc1ccc2nc(/N=N/c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c3O)sc2c1
InChIInChI=1S/C14H11N3O8S3/c1-6-2-3-7-8(4-6)26-14(15-7)17-16-11-9(27(20,21)22)5-10(28(23,24)25)12(18)13(11)19/h2-5,18-19H,1H3,(H,20,21,22)(H,23,24,25)/b17-16+
InChIKeyHIJCXHRCDFWWNX-WUKNDPDISA-N
XLogP2.92
TPSA186.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 136898875
sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165415555
disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate
CID 136632963
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one
CID 136644139
2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 136502805
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol
CID 3564277
4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol
CID 136846941
7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride
CID 135853984
2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 89331436
1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid
CID 136825525

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid (CID 136729284) is 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid is Cc1ccc2nc(/N=N/c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c3O)sc2c1.
What is the InChIKey of 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is HIJCXHRCDFWWNX-WUKNDPDISA-N. The full InChI is InChI=1S/C14H11N3O8S3/c1-6-2-3-7-8(4-6)26-14(15-7)17-16-11-9(27(20,21)22)5-10(28(23,24)25)12(18)13(11)19/h2-5,18-19H,1H3,(H,20,21,22)(H,23,24,25)/b17-16+.
What are the key properties of 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid?
4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 445.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 136729284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).