bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium

C28H22CdN6O2S2 — CID 135466896

IUPACbis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
SMILESOc1ccccc1/C=N/Nc1nc2ccccc2s1.Oc1ccccc1/C=N/Nc1nc2ccccc2s1.[Cd]
InChIInChI=1S/2C14H11N3OS.Cd/c2*18-12-7-3-1-5-10(12)9-15-17-14-16-11-6-2-4-8-13(11)19-14;/h2*1-9,18H,(H,16,17);/b2*15-9+;
InChIKeyFCNXXFCGJKOZQL-CGZWKZIFSA-N
MW651.07 g/mol
LogP6.89
Rot. Bonds6

About bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium

bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium (PubChem CID 135466896) has the molecular formula C28H22CdN6O2S2 and a molecular weight of 651.07 g/mol. Its IUPAC name is bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium.

Molecular Properties

Compound Namebis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
PubChem CID135466896
Molecular FormulaC28H22CdN6O2S2
Molecular Weight651.07 g/mol
Exact Mass652.03
IUPAC Namebis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
SMILESOc1ccccc1/C=N/Nc1nc2ccccc2s1.Oc1ccccc1/C=N/Nc1nc2ccccc2s1.[Cd]
InChIInChI=1S/2C14H11N3OS.Cd/c2*18-12-7-3-1-5-10(12)9-15-17-14-16-11-6-2-4-8-13(11)19-14;/h2*1-9,18H,(H,16,17);/b2*15-9+;
InChIKeyFCNXXFCGJKOZQL-CGZWKZIFSA-N
XLogP6.89
TPSA115.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-methoxyphenol
CID 136691106
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685
N-(1,3-benzothiazol-2-yl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 135822245
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol
CID 137059830
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904

Frequently Asked Questions

What is the IUPAC name of bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium?
The IUPAC name of bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium (CID 135466896) is bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium.
What is the SMILES notation for bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium?
The canonical SMILES for bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium is Oc1ccccc1/C=N/Nc1nc2ccccc2s1.Oc1ccccc1/C=N/Nc1nc2ccccc2s1.[Cd].
What is the InChIKey of bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium?
The InChIKey is FCNXXFCGJKOZQL-CGZWKZIFSA-N. The full InChI is InChI=1S/2C14H11N3OS.Cd/c2*18-12-7-3-1-5-10(12)9-15-17-14-16-11-6-2-4-8-13(11)19-14;/h2*1-9,18H,(H,16,17);/b2*15-9+;.
What are the key properties of bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium?
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium has a molecular weight of 651.07 g/mol, XLogP of 6.89, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium is sourced from PubChem (CID 135466896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).