amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate

C18H20N6O6S4 — CID 591304

IUPACamino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate
SMILESCCn1c(=NN=c2sc3cc(S(=O)(=O)ON)ccc3n2CC)sc2cc(S(=O)(=O)ON)ccc21
InChIInChI=1S/C18H20N6O6S4/c1-3-23-13-7-5-11(33(25,26)29-19)9-15(13)31-17(23)21-22-18-24(4-2)14-8-6-12(10-16(14)32-18)34(27,28)30-20/h5-10H,3-4,19-20H2,1-2H3
InChIKeyNMWMSLKZSIQBLY-UHFFFAOYSA-N
MW544.66 g/mol
LogP1.33
Rot. Bonds7

About amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate

amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate (PubChem CID 591304) has the molecular formula C18H20N6O6S4 and a molecular weight of 544.66 g/mol. Its IUPAC name is amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate.

Molecular Properties

Compound Nameamino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate
PubChem CID591304
Molecular FormulaC18H20N6O6S4
Molecular Weight544.66 g/mol
Exact Mass544.03
IUPAC Nameamino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate
SMILESCCn1c(=NN=c2sc3cc(S(=O)(=O)ON)ccc3n2CC)sc2cc(S(=O)(=O)ON)ccc21
InChIInChI=1S/C18H20N6O6S4/c1-3-23-13-7-5-11(33(25,26)29-19)9-15(13)31-17(23)21-22-18-24(4-2)14-8-6-12(10-16(14)32-18)34(27,28)30-20/h5-10H,3-4,19-20H2,1-2H3
InChIKeyNMWMSLKZSIQBLY-UHFFFAOYSA-N
XLogP1.33
TPSA173.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate
CID 91195331
[3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid
CID 57111806
[(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 59046720
4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione
CID 88892926
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
3-[4-[[3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 91335816
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892134
(NZ)-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 16937802
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540796
ethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152629
(NZ)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16936963

Frequently Asked Questions

What is the IUPAC name of amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate?
The IUPAC name of amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate (CID 591304) is amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate.
What is the SMILES notation for amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate?
The canonical SMILES for amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate is CCn1c(=NN=c2sc3cc(S(=O)(=O)ON)ccc3n2CC)sc2cc(S(=O)(=O)ON)ccc21.
What is the InChIKey of amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate?
The InChIKey is NMWMSLKZSIQBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6S4/c1-3-23-13-7-5-11(33(25,26)29-19)9-15(13)31-17(23)21-22-18-24(4-2)14-8-6-12(10-16(14)32-18)34(27,28)30-20/h5-10H,3-4,19-20H2,1-2H3.
What are the key properties of amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate?
amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate has a molecular weight of 544.66 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate is sourced from PubChem (CID 591304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).