sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

C17H12N3NaO4S2 — CID 23679262

IUPACsodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
SMILESCc1ccc2nc(-c3ccc(NC(=O)CC#N)cc3)sc2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H13N3O4S2.Na/c1-10-2-7-13-15(16(10)26(22,23)24)25-17(20-13)11-3-5-12(6-4-11)19-14(21)8-9-18;/h2-7H,8H2,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1
InChIKeyFVBBIANRIRKAOK-UHFFFAOYSA-M
MW409.42 g/mol
LogP0.03
Rot. Bonds4

About sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (PubChem CID 23679262) has the molecular formula C17H12N3NaO4S2 and a molecular weight of 409.42 g/mol. Its IUPAC name is sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

Molecular Properties

Compound Namesodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
PubChem CID23679262
Molecular FormulaC17H12N3NaO4S2
Molecular Weight409.42 g/mol
Exact Mass409.02
IUPAC Namesodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
SMILESCc1ccc2nc(-c3ccc(NC(=O)CC#N)cc3)sc2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H13N3O4S2.Na/c1-10-2-7-13-15(16(10)26(22,23)24)25-17(20-13)11-3-5-12(6-4-11)19-14(21)8-9-18;/h2-7H,8H2,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1
InChIKeyFVBBIANRIRKAOK-UHFFFAOYSA-M
XLogP0.03
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 53377551
azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 53255452
2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 140650082
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
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 53377555
6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 53356654
sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 102438186
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole
CID 87758869
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
CID 143103567
2-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]acetamide
CID 168520666

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The IUPAC name of sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (CID 23679262) is sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.
What is the SMILES notation for sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The canonical SMILES for sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is Cc1ccc2nc(-c3ccc(NC(=O)CC#N)cc3)sc2c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The InChIKey is FVBBIANRIRKAOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N3O4S2.Na/c1-10-2-7-13-15(16(10)26(22,23)24)25-17(20-13)11-3-5-12(6-4-11)19-14(21)8-9-18;/h2-7H,8H2,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate has a molecular weight of 409.42 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is sourced from PubChem (CID 23679262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).