disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid

C26H26N4Na2O9S3 — CID 174983328

IUPACdisodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(OS(=O)(=O)c2c(C)ccc3ncsc23)cc1)C(C)=O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C26H24N4O9S3.2Na.2H/c1-14-5-10-19-24(40-13-27-19)25(14)42(36,37)39-18-8-6-17(7-9-18)29-30-23(16(3)31)26(32)28-20-11-15(2)22(41(33,34)35)12-21(20)38-4;;;;/h5-13,23H,1-4H3,(H,28,32)(H,33,34,35);;;;/q;2*+1;2*-1/b30-29+;;;;
InChIKeyQBZJXYQTJQVKAV-LOZZYSBESA-N
MW680.69 g/mol
LogP-1.15
Rot. Bonds10

About disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid

disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 174983328) has the molecular formula C26H26N4Na2O9S3 and a molecular weight of 680.69 g/mol. Its IUPAC name is disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Namedisodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid
PubChem CID174983328
Molecular FormulaC26H26N4Na2O9S3
Molecular Weight680.69 g/mol
Exact Mass680.07
IUPAC Namedisodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(OS(=O)(=O)c2c(C)ccc3ncsc23)cc1)C(C)=O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C26H24N4O9S3.2Na.2H/c1-14-5-10-19-24(40-13-27-19)25(14)42(36,37)39-18-8-6-17(7-9-18)29-30-23(16(3)31)26(32)28-20-11-15(2)22(41(33,34)35)12-21(20)38-4;;;;/h5-13,23H,1-4H3,(H,28,32)(H,33,34,35);;;;/q;2*+1;2*-1/b30-29+;;;;
InChIKeyQBZJXYQTJQVKAV-LOZZYSBESA-N
XLogP-1.15
TPSA190.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 102438041
4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
CID 54063207
5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid
CID 59676339
4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid
CID 142838596
ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
CID 142838577
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 56842487
(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 98517911
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide
CID 58120852
N-(5-chloro-2,3-diethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329327
5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid
CID 142838663
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328739

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid?
The IUPAC name of disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 174983328) is disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid?
The canonical SMILES for disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid is COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(OS(=O)(=O)c2c(C)ccc3ncsc23)cc1)C(C)=O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid?
The InChIKey is QBZJXYQTJQVKAV-LOZZYSBESA-N. The full InChI is InChI=1S/C26H24N4O9S3.2Na.2H/c1-14-5-10-19-24(40-13-27-19)25(14)42(36,37)39-18-8-6-17(7-9-18)29-30-23(16(3)31)26(32)28-20-11-15(2)22(41(33,34)35)12-21(20)38-4;;;;/h5-13,23H,1-4H3,(H,28,32)(H,33,34,35);;;;/q;2*+1;2*-1/b30-29+;;;;.
What are the key properties of disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid?
disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 680.69 g/mol, XLogP of -1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;5-methoxy-2-methyl-4-[[2-[[4-[(6-methyl-1,3-benzothiazol-7-yl)sulfonyloxy]phenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 174983328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).