tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate

C30H41N2O2S+ — CID 102040868

IUPACtetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate
SMILESCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21
InChIInChI=1S/C30H41N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-34-29(33)25-32-27-21-16-17-22-28(27)35-30(32)31-24-26-19-14-13-15-20-26/h13-17,19-22,24H,2-12,18,23,25H2,1H3/q+1
InChIKeyPPNBUQQZTFCKOM-UHFFFAOYSA-N
MW493.74 g/mol
LogP8.18
Rot. Bonds17

About tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate

tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate (PubChem CID 102040868) has the molecular formula C30H41N2O2S+ and a molecular weight of 493.74 g/mol. Its IUPAC name is tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate.

Molecular Properties

Compound Nametetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate
PubChem CID102040868
Molecular FormulaC30H41N2O2S+
Molecular Weight493.74 g/mol
Exact Mass493.29
IUPAC Nametetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate
SMILESCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21
InChIInChI=1S/C30H41N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-34-29(33)25-32-27-21-16-17-22-28(27)35-30(32)31-24-26-19-14-13-15-20-26/h13-17,19-22,24H,2-12,18,23,25H2,1H3/q+1
InChIKeyPPNBUQQZTFCKOM-UHFFFAOYSA-N
XLogP8.18
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 5142889
octyl 4-(benzylideneamino)benzoate
CID 21231557
(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
CID 177492082
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate
CID 177437063
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
N-[(E)-benzylideneamino]-2-(4-octoxyphenoxy)acetamide
CID 46501793
decyl 2-(4-phenylphenyl)acetate
CID 121280824
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate?
The IUPAC name of tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate (CID 102040868) is tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate.
What is the SMILES notation for tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate?
The canonical SMILES for tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate is CCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2ccccc21.
What is the InChIKey of tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate?
The InChIKey is PPNBUQQZTFCKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-34-29(33)25-32-27-21-16-17-22-28(27)35-30(32)31-24-26-19-14-13-15-20-26/h13-17,19-22,24H,2-12,18,23,25H2,1H3/q+1.
What are the key properties of tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate?
tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate has a molecular weight of 493.74 g/mol, XLogP of 8.18, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate is sourced from PubChem (CID 102040868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).