2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol

C13H17N3OS2 — CID 50874016

IUPAC2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol
SMILESCC/C(C)=N\Nc1nc2ccc(SCCO)cc2s1
InChIInChI=1S/C13H17N3OS2/c1-3-9(2)15-16-13-14-11-5-4-10(18-7-6-17)8-12(11)19-13/h4-5,8,17H,3,6-7H2,1-2H3,(H,14,16)/b15-9-
InChIKeyXSVDZHPWCFGOMI-DHDCSXOGSA-N
MW295.43 g/mol
LogP3.58
Rot. Bonds6

About 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol

2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol (PubChem CID 50874016) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol
PubChem CID50874016
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol
SMILESCC/C(C)=N\Nc1nc2ccc(SCCO)cc2s1
InChIInChI=1S/C13H17N3OS2/c1-3-9(2)15-16-13-14-11-5-4-10(18-7-6-17)8-12(11)19-13/h4-5,8,17H,3,6-7H2,1-2H3,(H,14,16)/b15-9-
InChIKeyXSVDZHPWCFGOMI-DHDCSXOGSA-N
XLogP3.58
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]butanamide
CID 50882149
3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide
CID 50882010
6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 50882587
6-ethylsulfanyl-N-propyl-1,3-benzothiazol-2-amine
CID 82548843
N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine
CID 50880235
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
CID 95733400
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-methylpropanamide
CID 95733392
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol
CID 15048490
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-3-chlorobenzamide
CID 50881984
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 50882033

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol (CID 50874016) is 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol is CC/C(C)=N\Nc1nc2ccc(SCCO)cc2s1.
What is the InChIKey of 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol?
The InChIKey is XSVDZHPWCFGOMI-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-3-9(2)15-16-13-14-11-5-4-10(18-7-6-17)8-12(11)19-13/h4-5,8,17H,3,6-7H2,1-2H3,(H,14,16)/b15-9-.
What are the key properties of 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol?
2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol has a molecular weight of 295.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]sulfanyl]ethanol is sourced from PubChem (CID 50874016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).