(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol

C12H15N3OS — CID 5409310

IUPAC(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol
SMILESCC(C)(/C=N\Nc1nc2ccccc2s1)CO
InChIInChI=1S/C12H15N3OS/c1-12(2,8-16)7-13-15-11-14-9-5-3-4-6-10(9)17-11/h3-7,16H,8H2,1-2H3,(H,14,15)/b13-7-
InChIKeyPDWCAZZDSICVEE-QPEQYQDCSA-N
MW249.34 g/mol
LogP2.71
Rot. Bonds4

About (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol

(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol (PubChem CID 5409310) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol
PubChem CID5409310
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol
SMILESCC(C)(/C=N\Nc1nc2ccccc2s1)CO
InChIInChI=1S/C12H15N3OS/c1-12(2,8-16)7-13-15-11-14-9-5-3-4-6-10(9)17-11/h3-7,16H,8H2,1-2H3,(H,14,15)/b13-7-
InChIKeyPDWCAZZDSICVEE-QPEQYQDCSA-N
XLogP2.71
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylhydrazinylidene)propane-1,2-diol
CID 2849227
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
CID 5268843
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine
CID 88711623
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol?
The IUPAC name of (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol (CID 5409310) is (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol is CC(C)(/C=N\Nc1nc2ccccc2s1)CO.
What is the InChIKey of (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol?
The InChIKey is PDWCAZZDSICVEE-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-12(2,8-16)7-13-15-11-14-9-5-3-4-6-10(9)17-11/h3-7,16H,8H2,1-2H3,(H,14,15)/b13-7-.
What are the key properties of (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol?
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol has a molecular weight of 249.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 5409310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).