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

C21H20N4O4S2 — CID 53255452

IUPACazanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)sc2c1S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C21H17N3O4S2.H3N/c1-12-2-11-17-18(19(12)30(26,27)28)29-21(24-17)14-5-9-16(10-6-14)23-20(25)13-3-7-15(22)8-4-13;/h2-11H,22H2,1H3,(H,23,25)(H,26,27,28);1H3
InChIKeyGABXXSJHCXVGPK-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.39
Rot. Bonds4

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

azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (PubChem CID 53255452) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

Molecular Properties

Compound Nameazanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
PubChem CID53255452
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Nameazanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)sc2c1S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C21H17N3O4S2.H3N/c1-12-2-11-17-18(19(12)30(26,27)28)29-21(24-17)14-5-9-16(10-6-14)23-20(25)13-3-7-15(22)8-4-13;/h2-11H,22H2,1H3,(H,23,25)(H,26,27,28);1H3
InChIKeyGABXXSJHCXVGPK-UHFFFAOYSA-N
XLogP4.39
TPSA161.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 140650082
sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 23679262
6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 53377555
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
CID 143103567
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole
CID 87758869
6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 53356654
4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 20630338
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 144551802
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953

Frequently Asked Questions

What is the IUPAC name of azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The IUPAC name of azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (CID 53255452) is azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.
What is the SMILES notation for azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The canonical SMILES for azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)sc2c1S(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The InChIKey is GABXXSJHCXVGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2.H3N/c1-12-2-11-17-18(19(12)30(26,27)28)29-21(24-17)14-5-9-16(10-6-14)23-20(25)13-3-7-15(22)8-4-13;/h2-11H,22H2,1H3,(H,23,25)(H,26,27,28);1H3.
What are the key properties of azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate has a molecular weight of 456.55 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is sourced from PubChem (CID 53255452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).