2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid

C27H22N6O7S3 — CID 143847770

About 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid

2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 143847770) has the molecular formula C27H22N6O7S3 and a molecular weight of 638.71 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
• PubChem CID: 143847770
• Molecular Formula: C27H22N6O7S3
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.07
• IUPAC Name: 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
• SMILES: COc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(C)cc1/N=N/c1sc(N)nc1-c1ccc2ccccc2c1
• InChI: InChI=1S/C27H22N6O7S3/c1-15-11-21(31-33-26-25(29-27(28)41-26)18-8-7-16-5-3-4-6-17(16)12-18)23(40-2)14-20(15)30-32-22-13-19(42(34,35)36)9-10-24(22)43(37,38)39/h3-14H,1-2H3,(H2,28,29)(H,34,35,36)(H,37,38,39)/b32-30+,33-31+
• InChIKey: GIOGESZOCKYECV-RRPBDJRISA-N
• XLogP: 7.19
• TPSA: 206.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid (CID 143847770) is 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(C)cc1/N=N/c1sc(N)nc1-c1ccc2ccccc2c1.

What is the InChIKey of 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid?

The InChIKey is GIOGESZOCKYECV-RRPBDJRISA-N. The full InChI is InChI=1S/C27H22N6O7S3/c1-15-11-21(31-33-26-25(29-27(28)41-26)18-8-7-16-5-3-4-6-17(16)12-18)23(40-2)14-20(15)30-32-22-13-19(42(34,35)36)9-10-24(22)43(37,38)39/h3-14H,1-2H3,(H2,28,29)(H,34,35,36)(H,37,38,39)/b32-30+,33-31+.

What are the key properties of 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid?

2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 638.71 g/mol, XLogP of 7.19, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-naphthalen-2-yl-1,3-thiazol-5-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 143847770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).