2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid

C36H24N10O19S5 — CID 137006963

IUPAC2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCC(=O)Nc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)nn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C36H24N10O19S5/c1-14(47)37-22-12-24(26(68(57,58)59)13-23(22)40-44-36-38-20-8-2-15(34(50)51)10-25(20)66-36)41-42-28-27(69(60,61)62)11-19-18(31(28)48)7-9-21(32(19)70(63,64)65)39-43-29-30(35(52)53)45-46(33(29)49)16-3-5-17(6-4-16)67(54,55)56/h2-13,48-49H,1H3,(H,37,47)(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b42-41+,43-39+,44-40+
InChIKeyZGVQNKHQDWVQMX-ZTTXTHNRSA-N
MW1060.97 g/mol
LogP6.63
Rot. Bonds14

About 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid

2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 137006963) has the molecular formula C36H24N10O19S5 and a molecular weight of 1060.97 g/mol. Its IUPAC name is 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID137006963
Molecular FormulaC36H24N10O19S5
Molecular Weight1060.97 g/mol
Exact Mass1059.98
IUPAC Name2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCC(=O)Nc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)nn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C36H24N10O19S5/c1-14(47)37-22-12-24(26(68(57,58)59)13-23(22)40-44-36-38-20-8-2-15(34(50)51)10-25(20)66-36)41-42-28-27(69(60,61)62)11-19-18(31(28)48)7-9-21(32(19)70(63,64)65)39-43-29-30(35(52)53)45-46(33(29)49)16-3-5-17(6-4-16)67(54,55)56/h2-13,48-49H,1H3,(H,37,47)(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b42-41+,43-39+,44-40+
InChIKeyZGVQNKHQDWVQMX-ZTTXTHNRSA-N
XLogP6.63
TPSA466.51 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.97
LogP ≤ 56.63
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

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'}

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Related Compounds

1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid
CID 136646033
5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 136602182
5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid
CID 136646038
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885
7-[4-[[6-[[5-acetamido-4-(1,3-benzothiazol-2-yldiazenyl)-2-sulfophenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxypyrazol-1-yl]naphthalene-1,3,5-trisulfonic acid;carbon dioxide;bis(sulfur trioxide)
CID 159215750
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-carboxy-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;sulfur trioxide
CID 158270988
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59264178
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136646246
2-[[2-benzamido-4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 135973310
2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid
CID 158756582
1-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-4-[(4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
CID 135995265
3-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-phenylpyrazol-1-yl]-5-sulfobenzoic acid
CID 136645958

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid (CID 137006963) is 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid is CC(=O)Nc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)nn(-c5ccc(S(=O)(=O)O)cc5)c4O)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is ZGVQNKHQDWVQMX-ZTTXTHNRSA-N. The full InChI is InChI=1S/C36H24N10O19S5/c1-14(47)37-22-12-24(26(68(57,58)59)13-23(22)40-44-36-38-20-8-2-15(34(50)51)10-25(20)66-36)41-42-28-27(69(60,61)62)11-19-18(31(28)48)7-9-21(32(19)70(63,64)65)39-43-29-30(35(52)53)45-46(33(29)49)16-3-5-17(6-4-16)67(54,55)56/h2-13,48-49H,1H3,(H,37,47)(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b42-41+,43-39+,44-40+.
What are the key properties of 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?
2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 1060.97 g/mol, XLogP of 6.63, 14 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-4-[[6-[[3-carboxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 137006963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).