sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C26H21N3NaO8S3+ — CID 165415555

IUPACsodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCCOc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4nc5ccc(C)cc5s4)cc3)c(O)c12.[Na+]
InChIInChI=1S/C26H21N3O8S3.Na/c1-3-37-20-13-18(39(31,32)33)11-16-12-22(40(34,35)36)24(25(30)23(16)20)29-28-17-7-5-15(6-8-17)26-27-19-9-4-14(2)10-21(19)38-26;/h4-13,30H,3H2,1-2H3,(H,31,32,33)(H,34,35,36);/q;+1/b29-28+;
InChIKeyYDKLHNUEQRDVIP-IRWWKPKRSA-N
MW622.66 g/mol
LogP3.44
Rot. Bonds7

About sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 165415555) has the molecular formula C26H21N3NaO8S3+ and a molecular weight of 622.66 g/mol. Its IUPAC name is sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID165415555
Molecular FormulaC26H21N3NaO8S3+
Molecular Weight622.66 g/mol
Exact Mass622.04
IUPAC Namesodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCCOc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4nc5ccc(C)cc5s4)cc3)c(O)c12.[Na+]
InChIInChI=1S/C26H21N3O8S3.Na/c1-3-37-20-13-18(39(31,32)33)11-16-12-22(40(34,35)36)24(25(30)23(16)20)29-28-17-7-5-15(6-8-17)26-27-19-9-4-14(2)10-21(19)38-26;/h4-13,30H,3H2,1-2H3,(H,31,32,33)(H,34,35,36);/q;+1/b29-28+;
InChIKeyYDKLHNUEQRDVIP-IRWWKPKRSA-N
XLogP3.44
TPSA175.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.66
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate
CID 136632963
7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride
CID 135853984
4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
CID 136729284
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
sodium 6-methyl-2-[2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 54599295
CID 137221871
CID 137221871
CID 156592425
CID 156592425
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
[4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate
CID 161053981

Frequently Asked Questions

What is the IUPAC name of sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 165415555) is sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is CCOc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4nc5ccc(C)cc5s4)cc3)c(O)c12.[Na+].
What is the InChIKey of sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is YDKLHNUEQRDVIP-IRWWKPKRSA-N. The full InChI is InChI=1S/C26H21N3O8S3.Na/c1-3-37-20-13-18(39(31,32)33)11-16-12-22(40(34,35)36)24(25(30)23(16)20)29-28-17-7-5-15(6-8-17)26-27-19-9-4-14(2)10-21(19)38-26;/h4-13,30H,3H2,1-2H3,(H,31,32,33)(H,34,35,36);/q;+1/b29-28+;.
What are the key properties of sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 622.66 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165415555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).