heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate

C24H28NO2S+ — CID 5142889

IUPACheptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
SMILESCCCCCCCOC(=O)C[n+]1c(C=Cc2ccccc2)sc2ccccc21
InChIInChI=1S/C24H28NO2S/c1-2-3-4-5-11-18-27-24(26)19-25-21-14-9-10-15-22(21)28-23(25)17-16-20-12-7-6-8-13-20/h6-10,12-17H,2-5,11,18-19H2,1H3/q+1
InChIKeyNQVLXVRKHITRSM-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.87
Rot. Bonds10

About heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate

heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate (PubChem CID 5142889) has the molecular formula C24H28NO2S+ and a molecular weight of 394.56 g/mol. Its IUPAC name is heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate.

Molecular Properties

Compound Nameheptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
PubChem CID5142889
Molecular FormulaC24H28NO2S+
Molecular Weight394.56 g/mol
Exact Mass394.18
IUPAC Nameheptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
SMILESCCCCCCCOC(=O)C[n+]1c(C=Cc2ccccc2)sc2ccccc21
InChIInChI=1S/C24H28NO2S/c1-2-3-4-5-11-18-27-24(26)19-25-21-14-9-10-15-22(21)28-23(25)17-16-20-12-7-6-8-13-20/h6-10,12-17H,2-5,11,18-19H2,1H3/q+1
InChIKeyNQVLXVRKHITRSM-UHFFFAOYSA-N
XLogP5.87
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 102040868
octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 175685329
hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 175685274
propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 14069439
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
butyl 4-phenylbut-3-enoate
CID 575894
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
CID 20695756
octyl 2-phenylacetate;oxophosphanium
CID 160645862
ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate
CID 23526006

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate?
The IUPAC name of heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate (CID 5142889) is heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate.
What is the SMILES notation for heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate?
The canonical SMILES for heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate is CCCCCCCOC(=O)C[n+]1c(C=Cc2ccccc2)sc2ccccc21.
What is the InChIKey of heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate?
The InChIKey is NQVLXVRKHITRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO2S/c1-2-3-4-5-11-18-27-24(26)19-25-21-14-9-10-15-22(21)28-23(25)17-16-20-12-7-6-8-13-20/h6-10,12-17H,2-5,11,18-19H2,1H3/q+1.
What are the key properties of heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate?
heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate has a molecular weight of 394.56 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate is sourced from PubChem (CID 5142889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).