2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid

C18H18N4O3S — CID 136797804

IUPAC2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCCN(CC)c1ccc(/N=N/c2nc3ccc(C(=O)O)cc3s2)c(O)c1
InChIInChI=1S/C18H18N4O3S/c1-3-22(4-2)12-6-8-13(15(23)10-12)20-21-18-19-14-7-5-11(17(24)25)9-16(14)26-18/h5-10,23H,3-4H2,1-2H3,(H,24,25)/b21-20+
InChIKeyWURSZEIUBNGXPH-QZQOTICOSA-N
MW370.43 g/mol
LogP4.96
Rot. Bonds6

About 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid

2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 136797804) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID136797804
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCCN(CC)c1ccc(/N=N/c2nc3ccc(C(=O)O)cc3s2)c(O)c1
InChIInChI=1S/C18H18N4O3S/c1-3-22(4-2)12-6-8-13(15(23)10-12)20-21-18-19-14-7-5-11(17(24)25)9-16(14)26-18/h5-10,23H,3-4H2,1-2H3,(H,24,25)/b21-20+
InChIKeyWURSZEIUBNGXPH-QZQOTICOSA-N
XLogP4.96
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
CID 102122000
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)diazenyl]-5-(diethylamino)phenol
CID 135829617
N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
CID 3019660
2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid
CID 145348385
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
CID 71439054
4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
CID 18737351
5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135928970
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
5-(diethylamino)-2-[[4-[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]phenol
CID 137081566
[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol
CID 89191975
4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid
CID 129101587

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid (CID 136797804) is 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid is CCN(CC)c1ccc(/N=N/c2nc3ccc(C(=O)O)cc3s2)c(O)c1.
What is the InChIKey of 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is WURSZEIUBNGXPH-QZQOTICOSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-22(4-2)12-6-8-13(15(23)10-12)20-21-18-19-14-7-5-11(17(24)25)9-16(14)26-18/h5-10,23H,3-4H2,1-2H3,(H,24,25)/b21-20+.
What are the key properties of 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid?
2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 136797804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).