trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

C31H17N6Na3O9S4 — CID 56843173

IUPACtrisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
SMILESCc1ccc2nc(-c3ccc4nc(-c5ccc(/N=N/C6C(=O)N(c7ccc(S(=O)(=O)[O-])cc7)N=C6C(=O)[O-])c(S(=O)(=O)[O-])c5)sc4c3)sc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C31H20N6O9S4.3Na/c1-15-2-9-20-23(12-15)47-28(32-20)16-3-10-21-24(13-16)48-29(33-21)17-4-11-22(25(14-17)50(44,45)46)34-35-26-27(31(39)40)36-37(30(26)38)18-5-7-19(8-6-18)49(41,42)43;;;/h2-14,26H,1H3,(H,39,40)(H,41,42,43)(H,44,45,46);;;/q;3*+1/p-3/b35-34+;;;
InChIKeyHRLVKRDNPLVQQM-FEISSGSOSA-K
MW814.75 g/mol
LogP-5.03
Rot. Bonds8

About trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate (PubChem CID 56843173) has the molecular formula C31H17N6Na3O9S4 and a molecular weight of 814.75 g/mol. Its IUPAC name is trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nametrisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
PubChem CID56843173
Molecular FormulaC31H17N6Na3O9S4
Molecular Weight814.75 g/mol
Exact Mass813.96
IUPAC Nametrisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
SMILESCc1ccc2nc(-c3ccc4nc(-c5ccc(/N=N/C6C(=O)N(c7ccc(S(=O)(=O)[O-])cc7)N=C6C(=O)[O-])c(S(=O)(=O)[O-])c5)sc4c3)sc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C31H20N6O9S4.3Na/c1-15-2-9-20-23(12-15)47-28(32-20)16-3-10-21-24(13-16)48-29(33-21)17-4-11-22(25(14-17)50(44,45)46)34-35-26-27(31(39)40)36-37(30(26)38)18-5-7-19(8-6-18)49(41,42)43;;;/h2-14,26H,1H3,(H,39,40)(H,41,42,43)(H,44,45,46);;;/q;3*+1/p-3/b35-34+;;;
InChIKeyHRLVKRDNPLVQQM-FEISSGSOSA-K
XLogP-5.03
TPSA237.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.75
LogP ≤ 5-5.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate (CID 56843173) is trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate is Cc1ccc2nc(-c3ccc4nc(-c5ccc(/N=N/C6C(=O)N(c7ccc(S(=O)(=O)[O-])cc7)N=C6C(=O)[O-])c(S(=O)(=O)[O-])c5)sc4c3)sc2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate?
The InChIKey is HRLVKRDNPLVQQM-FEISSGSOSA-K. The full InChI is InChI=1S/C31H20N6O9S4.3Na/c1-15-2-9-20-23(12-15)47-28(32-20)16-3-10-21-24(13-16)48-29(33-21)17-4-11-22(25(14-17)50(44,45)46)34-35-26-27(31(39)40)36-37(30(26)38)18-5-7-19(8-6-18)49(41,42)43;;;/h2-14,26H,1H3,(H,39,40)(H,41,42,43)(H,44,45,46);;;/q;3*+1/p-3/b35-34+;;;.
What are the key properties of trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate?
trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate has a molecular weight of 814.75 g/mol, XLogP of -5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 56843173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).