zinc;bis(1,3-benzothiazol-2-amine);diacetate

C18H18N4O4S2Zn — CID 139065802

IUPACzinc;bis(1,3-benzothiazol-2-amine);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Nc1nc2ccccc2s1.Nc1nc2ccccc2s1.[Zn+2]
InChIInChI=1S/2C7H6N2S.2C2H4O2.Zn/c2*8-7-9-5-3-1-2-4-6(5)10-7;2*1-2(3)4;/h2*1-4H,(H2,8,9);2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyAITVPPQURPIHMX-UHFFFAOYSA-L
MW483.89 g/mol
LogP1.27
Rot. Bonds

About zinc;bis(1,3-benzothiazol-2-amine);diacetate

zinc;bis(1,3-benzothiazol-2-amine);diacetate (PubChem CID 139065802) has the molecular formula C18H18N4O4S2Zn and a molecular weight of 483.89 g/mol. Its IUPAC name is zinc;bis(1,3-benzothiazol-2-amine);diacetate.

Molecular Properties

Compound Namezinc;bis(1,3-benzothiazol-2-amine);diacetate
PubChem CID139065802
Molecular FormulaC18H18N4O4S2Zn
Molecular Weight483.89 g/mol
Exact Mass482.01
IUPAC Namezinc;bis(1,3-benzothiazol-2-amine);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Nc1nc2ccccc2s1.Nc1nc2ccccc2s1.[Zn+2]
InChIInChI=1S/2C7H6N2S.2C2H4O2.Zn/c2*8-7-9-5-3-1-2-4-6(5)10-7;2*1-2(3)4;/h2*1-4H,(H2,8,9);2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyAITVPPQURPIHMX-UHFFFAOYSA-L
XLogP1.27
TPSA158.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.89
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1,3-benzothiazol-2-amine
CID 172786962
bis(1,3-benzothiazol-2-amine);phosphoric acid
CID 175581696
1,3-benzothiazol-2-amine;2-methyl-1,3-benzothiazole
CID 161214850
(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
CID 86760076
2-methyl-1,3-benzothiazole;urea
CID 161197769
potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate
CID 23697535
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine
CID 159847568
zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate
CID 88519591
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
4-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 135218835
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506

Frequently Asked Questions

What is the IUPAC name of zinc;bis(1,3-benzothiazol-2-amine);diacetate?
The IUPAC name of zinc;bis(1,3-benzothiazol-2-amine);diacetate (CID 139065802) is zinc;bis(1,3-benzothiazol-2-amine);diacetate.
What is the SMILES notation for zinc;bis(1,3-benzothiazol-2-amine);diacetate?
The canonical SMILES for zinc;bis(1,3-benzothiazol-2-amine);diacetate is CC(=O)[O-].CC(=O)[O-].Nc1nc2ccccc2s1.Nc1nc2ccccc2s1.[Zn+2].
What is the InChIKey of zinc;bis(1,3-benzothiazol-2-amine);diacetate?
The InChIKey is AITVPPQURPIHMX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6N2S.2C2H4O2.Zn/c2*8-7-9-5-3-1-2-4-6(5)10-7;2*1-2(3)4;/h2*1-4H,(H2,8,9);2*1H3,(H,3,4);/q;;;;+2/p-2.
What are the key properties of zinc;bis(1,3-benzothiazol-2-amine);diacetate?
zinc;bis(1,3-benzothiazol-2-amine);diacetate has a molecular weight of 483.89 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(1,3-benzothiazol-2-amine);diacetate is sourced from PubChem (CID 139065802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).