4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid

C13H9N3O8S3 — CID 4169388

IUPAC4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3nccs3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H9N3O8S3/c17-8-5-7(26(19,20)21)3-6-4-9(27(22,23)24)11(12(18)10(6)8)15-16-13-14-1-2-25-13/h1-5,17-18H,(H,19,20,21)(H,22,23,24)/b16-15+
InChIKeyKHGPMRVVIQLMRE-FOCLMDBBSA-N
MW431.43 g/mol
LogP2.62
Rot. Bonds4

About 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid

4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid (PubChem CID 4169388) has the molecular formula C13H9N3O8S3 and a molecular weight of 431.43 g/mol. Its IUPAC name is 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid
PubChem CID4169388
Molecular FormulaC13H9N3O8S3
Molecular Weight431.43 g/mol
Exact Mass430.96
IUPAC Name4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3nccs3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H9N3O8S3/c17-8-5-7(26(19,20)21)3-6-4-9(27(22,23)24)11(12(18)10(6)8)15-16-13-14-1-2-25-13/h1-5,17-18H,(H,19,20,21)(H,22,23,24)/b16-15+
InChIKeyKHGPMRVVIQLMRE-FOCLMDBBSA-N
XLogP2.62
TPSA186.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.62
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'}

Analyze 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 136898875
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
CID 137218003
CID 137218003
CID 136722755
CID 136722755
2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
CID 171384792
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid?
The IUPAC name of 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid (CID 4169388) is 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3nccs3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid?
The InChIKey is KHGPMRVVIQLMRE-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H9N3O8S3/c17-8-5-7(26(19,20)21)3-6-4-9(27(22,23)24)11(12(18)10(6)8)15-16-13-14-1-2-25-13/h1-5,17-18H,(H,19,20,21)(H,22,23,24)/b16-15+.
What are the key properties of 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid?
4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid has a molecular weight of 431.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-(1,3-thiazol-2-yldiazenyl)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 4169388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).