(1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol

C15H17NOS — CID 143177403

IUPAC(1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol
SMILESC/C=C\C(C)(O)C/C=C/c1nc2ccccc2s1
InChIInChI=1S/C15H17NOS/c1-3-10-15(2,17)11-6-9-14-16-12-7-4-5-8-13(12)18-14/h3-10,17H,11H2,1-2H3/b9-6+,10-3-
InChIKeyDWKQFOBYNUMVOY-JORGAUELSA-N
MW259.37 g/mol
LogP4.03
Rot. Bonds4

About (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol

(1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol (PubChem CID 143177403) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol.

Molecular Properties

Compound Name(1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol
PubChem CID143177403
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name(1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol
SMILESC/C=C\C(C)(O)C/C=C/c1nc2ccccc2s1
InChIInChI=1S/C15H17NOS/c1-3-10-15(2,17)11-6-9-14-16-12-7-4-5-8-13(12)18-14/h3-10,17H,11H2,1-2H3/b9-6+,10-3-
InChIKeyDWKQFOBYNUMVOY-JORGAUELSA-N
XLogP4.03
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
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1-(1,3-benzothiazol-2-yl)-N-tert-butylmethanimine
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2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
CID 72648028
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
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2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
2-[(E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
CID 52873594
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
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N-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methylaniline
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2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873

Frequently Asked Questions

What is the IUPAC name of (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol?
The IUPAC name of (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol (CID 143177403) is (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol.
What is the SMILES notation for (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol?
The canonical SMILES for (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol is C/C=C\C(C)(O)C/C=C/c1nc2ccccc2s1.
What is the InChIKey of (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol?
The InChIKey is DWKQFOBYNUMVOY-JORGAUELSA-N. The full InChI is InChI=1S/C15H17NOS/c1-3-10-15(2,17)11-6-9-14-16-12-7-4-5-8-13(12)18-14/h3-10,17H,11H2,1-2H3/b9-6+,10-3-.
What are the key properties of (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol?
(1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol has a molecular weight of 259.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z)-1-(1,3-benzothiazol-2-yl)-4-methylhepta-1,5-dien-4-ol is sourced from PubChem (CID 143177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).