[(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide

C20H19F3N5O4S4- — CID 59046720

IUPAC[(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCn1/c(=N\N=c2\sc3cc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc3n2CC)sc2cc(C)ccc21
InChIInChI=1S/C20H19F3N5O4S4/c1-4-27-14-8-6-12(3)10-16(14)33-18(27)24-25-19-28(5-2)15-9-7-13(11-17(15)34-19)35(29,30)26-36(31,32)20(21,22)23/h6-11H,4-5H2,1-3H3/q-1/b24-18+,25-19+
InChIKeyKKDJZBAFDSZTFC-SIHVKLMXSA-N
MW578.67 g/mol
LogP4.40
Rot. Bonds6

About [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide

[(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 59046720) has the molecular formula C20H19F3N5O4S4- and a molecular weight of 578.67 g/mol. Its IUPAC name is [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID59046720
Molecular FormulaC20H19F3N5O4S4-
Molecular Weight578.67 g/mol
Exact Mass578.03
IUPAC Name[(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCn1/c(=N\N=c2\sc3cc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc3n2CC)sc2cc(C)ccc21
InChIInChI=1S/C20H19F3N5O4S4/c1-4-27-14-8-6-12(3)10-16(14)33-18(27)24-25-19-28(5-2)15-9-7-13(11-17(15)34-19)35(29,30)26-36(31,32)20(21,22)23/h6-11H,4-5H2,1-3H3/q-1/b24-18+,25-19+
InChIKeyKKDJZBAFDSZTFC-SIHVKLMXSA-N
XLogP4.40
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate
CID 591304
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
[3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid
CID 57111806
N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
CID 4051538
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 3689180
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257

Frequently Asked Questions

What is the IUPAC name of [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [(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) is [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCn1/c(=N\N=c2\sc3cc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc3n2CC)sc2cc(C)ccc21.
What is the InChIKey of [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is KKDJZBAFDSZTFC-SIHVKLMXSA-N. The full InChI is InChI=1S/C20H19F3N5O4S4/c1-4-27-14-8-6-12(3)10-16(14)33-18(27)24-25-19-28(5-2)15-9-7-13(11-17(15)34-19)35(29,30)26-36(31,32)20(21,22)23/h6-11H,4-5H2,1-3H3/q-1/b24-18+,25-19+.
What are the key properties of [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 578.67 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 59046720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).