6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid

C39H39Cl2N13O4S4 — CID 118489921

IUPAC6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid
SMILESCCN(CC)c1ccc(/N=N\c2nc3ccc(Cl)cc3s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc4c(S(=O)(=O)O)cc(Cl)cc4s3)nc(SCCO)n2)c1
InChIInChI=1S/C39H39Cl2N13O4S4/c1-5-53(6-2)24-10-13-26(49-51-38-44-28-12-9-22(40)17-31(28)60-38)29(20-24)42-35-46-36(48-37(47-35)59-16-15-55)43-30-21-25(54(7-3)8-4)11-14-27(30)50-52-39-45-34-32(61-39)18-23(41)19-33(34)62(56,57)58/h9-14,17-21,55H,5-8,15-16H2,1-4H3,(H,56,57,58)(H2,42,43,46,47,48)/b51-49-,52-50+
InChIKeyKBQKKMCCFJPGOZ-KLTKHVNFSA-N
MW953.00 g/mol
LogP11.74
Rot. Bonds18

About 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid

6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid (PubChem CID 118489921) has the molecular formula C39H39Cl2N13O4S4 and a molecular weight of 953.00 g/mol. Its IUPAC name is 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid.

Molecular Properties

Compound Name6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid
PubChem CID118489921
Molecular FormulaC39H39Cl2N13O4S4
Molecular Weight953.00 g/mol
Exact Mass951.15
IUPAC Name6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid
SMILESCCN(CC)c1ccc(/N=N\c2nc3ccc(Cl)cc3s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc4c(S(=O)(=O)O)cc(Cl)cc4s3)nc(SCCO)n2)c1
InChIInChI=1S/C39H39Cl2N13O4S4/c1-5-53(6-2)24-10-13-26(49-51-38-44-28-12-9-22(40)17-31(28)60-38)29(20-24)42-35-46-36(48-37(47-35)59-16-15-55)43-30-21-25(54(7-3)8-4)11-14-27(30)50-52-39-45-34-32(61-39)18-23(41)19-33(34)62(56,57)58/h9-14,17-21,55H,5-8,15-16H2,1-4H3,(H,56,57,58)(H2,42,43,46,47,48)/b51-49-,52-50+
InChIKeyKBQKKMCCFJPGOZ-KLTKHVNFSA-N
XLogP11.74
TPSA219.03 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.00
LogP ≤ 511.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid?
The IUPAC name of 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid (CID 118489921) is 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid.
What is the SMILES notation for 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid?
The canonical SMILES for 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid is CCN(CC)c1ccc(/N=N\c2nc3ccc(Cl)cc3s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc4c(S(=O)(=O)O)cc(Cl)cc4s3)nc(SCCO)n2)c1.
What is the InChIKey of 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid?
The InChIKey is KBQKKMCCFJPGOZ-KLTKHVNFSA-N. The full InChI is InChI=1S/C39H39Cl2N13O4S4/c1-5-53(6-2)24-10-13-26(49-51-38-44-28-12-9-22(40)17-31(28)60-38)29(20-24)42-35-46-36(48-37(47-35)59-16-15-55)43-30-21-25(54(7-3)8-4)11-14-27(30)50-52-39-45-34-32(61-39)18-23(41)19-33(34)62(56,57)58/h9-14,17-21,55H,5-8,15-16H2,1-4H3,(H,56,57,58)(H2,42,43,46,47,48)/b51-49-,52-50+.
What are the key properties of 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid?
6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid has a molecular weight of 953.00 g/mol, XLogP of 11.74, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid is sourced from PubChem (CID 118489921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).