sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

C24H19N4NaO5S2 — CID 135735859

IUPACsodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
SMILESC/C(O)=C(\N=N\c1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1)C(=O)Nc1ccccc1.[Na+]
InChIInChI=1S/C24H20N4O5S2.Na/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17;/h3-13,29H,1-2H3,(H,25,30)(H,31,32,33);/q;+1/p-1/b20-15+,28-27+;
InChIKeyVOLOMNBZWKDHEA-VWFMZFARSA-M
MW530.56 g/mol
LogP2.69
Rot. Bonds6

About sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (PubChem CID 135735859) has the molecular formula C24H19N4NaO5S2 and a molecular weight of 530.56 g/mol. Its IUPAC name is sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

Molecular Properties

Compound Namesodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
PubChem CID135735859
Molecular FormulaC24H19N4NaO5S2
Molecular Weight530.56 g/mol
Exact Mass530.07
IUPAC Namesodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
SMILESC/C(O)=C(\N=N\c1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1)C(=O)Nc1ccccc1.[Na+]
InChIInChI=1S/C24H20N4O5S2.Na/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17;/h3-13,29H,1-2H3,(H,25,30)(H,31,32,33);/q;+1/p-1/b20-15+,28-27+;
InChIKeyVOLOMNBZWKDHEA-VWFMZFARSA-M
XLogP2.69
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 53377551
sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 23679262
azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 53255452
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
CID 139174046
6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 53356654
6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 53377555
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
sodium;azane;2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 146159613
2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 140650082
disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate
CID 136595430
6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 21305833

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The IUPAC name of sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (CID 135735859) is sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.
What is the SMILES notation for sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The canonical SMILES for sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is C/C(O)=C(\N=N\c1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1)C(=O)Nc1ccccc1.[Na+].
What is the InChIKey of sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The InChIKey is VOLOMNBZWKDHEA-VWFMZFARSA-M. The full InChI is InChI=1S/C24H20N4O5S2.Na/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17;/h3-13,29H,1-2H3,(H,25,30)(H,31,32,33);/q;+1/p-1/b20-15+,28-27+;.
What are the key properties of sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate has a molecular weight of 530.56 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is sourced from PubChem (CID 135735859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).