disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate

C24H15N3Na2O7S3 — CID 136632963

IUPACdisodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate
SMILESCc1ccc2nc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5ccc(S(=O)(=O)[O-])cc5c4O)cc3)sc2c1.[Na+].[Na+]
InChIInChI=1S/C24H17N3O7S3.2Na/c1-13-2-9-19-20(10-13)35-24(25-19)14-3-6-16(7-4-14)26-27-22-21(37(32,33)34)11-15-5-8-17(36(29,30)31)12-18(15)23(22)28;;/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b27-26+;;
InChIKeyKTFMZTPHYYOOPV-YOYNBWDYSA-L
MW599.58 g/mol
LogP-0.64
Rot. Bonds5

About disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate

disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate (PubChem CID 136632963) has the molecular formula C24H15N3Na2O7S3 and a molecular weight of 599.58 g/mol. Its IUPAC name is disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate.

Molecular Properties

Compound Namedisodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate
PubChem CID136632963
Molecular FormulaC24H15N3Na2O7S3
Molecular Weight599.58 g/mol
Exact Mass598.99
IUPAC Namedisodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate
SMILESCc1ccc2nc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5ccc(S(=O)(=O)[O-])cc5c4O)cc3)sc2c1.[Na+].[Na+]
InChIInChI=1S/C24H17N3O7S3.2Na/c1-13-2-9-19-20(10-13)35-24(25-19)14-3-6-16(7-4-14)26-27-22-21(37(32,33)34)11-15-5-8-17(36(29,30)31)12-18(15)23(22)28;;/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b27-26+;;
InChIKeyKTFMZTPHYYOOPV-YOYNBWDYSA-L
XLogP-0.64
TPSA172.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165415555
sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
CID 58342191
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
disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate
CID 136897509
4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
CID 136729284
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 136917550
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
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
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086
[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 disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate?
The IUPAC name of disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate (CID 136632963) is disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate.
What is the SMILES notation for disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate?
The canonical SMILES for disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate is Cc1ccc2nc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5ccc(S(=O)(=O)[O-])cc5c4O)cc3)sc2c1.[Na+].[Na+].
What is the InChIKey of disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate?
The InChIKey is KTFMZTPHYYOOPV-YOYNBWDYSA-L. The full InChI is InChI=1S/C24H17N3O7S3.2Na/c1-13-2-9-19-20(10-13)35-24(25-19)14-3-6-16(7-4-14)26-27-22-21(37(32,33)34)11-15-5-8-17(36(29,30)31)12-18(15)23(22)28;;/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b27-26+;;.
What are the key properties of disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate?
disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate has a molecular weight of 599.58 g/mol, XLogP of -0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate is sourced from PubChem (CID 136632963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).