2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)

C35H35Cl2N13O9S8 — CID 159086978

About 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)

2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) (PubChem CID 159086978) has the molecular formula C35H35Cl2N13O9S8 and a molecular weight of 1109.19 g/mol. Its IUPAC name is 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)
• PubChem CID: 159086978
• Molecular Formula: C35H35Cl2N13O9S8
• Molecular Weight: 1109.19 g/mol
• Exact Mass: 1106.98
• IUPAC Name: 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)
• SMILES: CCN(CC)c1ccc(/N=N\c2snc3scc(Cl)c23)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3snc4scc(Cl)c34)nc(SCCS(=O)(=O)O)n2)c1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C35H35Cl2N13O3S6.2O3S/c1-5-49(6-2)19-9-11-23(43-45-29-27-21(36)17-55-31(27)47-57-29)25(15-19)38-33-40-34(42-35(41-33)54-13-14-59(51,52)53)39-26-16-20(50(7-3)8-4)10-12-24(26)44-46-30-28-22(37)18-56-32(28)48-58-30;2*1-4(2)3/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,51,52,53)(H2,38,39,40,41,42);;/b45-43-,46-44+
• InChIKey: KBOFLKVDNIGWLE-DNEONBBWSA-N
• XLogP: 10.50
• TPSA: 301.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.19
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) (CID 159086978) is 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) is CCN(CC)c1ccc(/N=N\c2snc3scc(Cl)c23)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3snc4scc(Cl)c34)nc(SCCS(=O)(=O)O)n2)c1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)?

The InChIKey is KBOFLKVDNIGWLE-DNEONBBWSA-N. The full InChI is InChI=1S/C35H35Cl2N13O3S6.2O3S/c1-5-49(6-2)19-9-11-23(43-45-29-27-21(36)17-55-31(27)47-57-29)25(15-19)38-33-40-34(42-35(41-33)54-13-14-59(51,52)53)39-26-16-20(50(7-3)8-4)10-12-24(26)44-46-30-28-22(37)18-56-32(28)48-58-30;2*1-4(2)3/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,51,52,53)(H2,38,39,40,41,42);;/b45-43-,46-44+;;.

What are the key properties of 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)?

2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) has a molecular weight of 1109.19 g/mol, XLogP of 10.50, 18 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 159086978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).