2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole

C15H15NS — CID 89265111

IUPAC2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole
SMILESC=C/C=C(\C=C/CC)c1nc2ccccc2s1
InChIInChI=1S/C15H15NS/c1-3-5-9-12(8-4-2)15-16-13-10-6-7-11-14(13)17-15/h4-11H,2-3H2,1H3/b9-5-,12-8+
InChIKeyUGJNFKGETQIVPI-ZYEZJADKSA-N
MW241.36 g/mol
LogP4.83
Rot. Bonds4

About 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole

2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole (PubChem CID 89265111) has the molecular formula C15H15NS and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole
PubChem CID89265111
Molecular FormulaC15H15NS
Molecular Weight241.36 g/mol
Exact Mass241.09
IUPAC Name2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole
SMILESC=C/C=C(\C=C/CC)c1nc2ccccc2s1
InChIInChI=1S/C15H15NS/c1-3-5-9-12(8-4-2)15-16-13-10-6-7-11-14(13)17-15/h4-11H,2-3H2,1H3/b9-5-,12-8+
InChIKeyUGJNFKGETQIVPI-ZYEZJADKSA-N
XLogP4.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole
CID 90727393
(Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine
CID 143388060
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
CID 145386837
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole
CID 132838792
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
N-tert-butyl-1,3-benzothiazole-2-carbothioamide
CID 141332558
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole (CID 89265111) is 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole is C=C/C=C(\C=C/CC)c1nc2ccccc2s1.
What is the InChIKey of 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole?
The InChIKey is UGJNFKGETQIVPI-ZYEZJADKSA-N. The full InChI is InChI=1S/C15H15NS/c1-3-5-9-12(8-4-2)15-16-13-10-6-7-11-14(13)17-15/h4-11H,2-3H2,1H3/b9-5-,12-8+.
What are the key properties of 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole?
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole has a molecular weight of 241.36 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 89265111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).