3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride

C22H29ClN2O2S — CID 49860336

IUPAC3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride
SMILESCCN(CC)CCCOC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3S2.O.Cl
InChIInChI=1S/C22H26N2OS.ClH.H2O/c1-3-24(4-2)16-7-17-25-19-13-10-18(11-14-19)12-15-22-23-20-8-5-6-9-21(20)26-22;;/h5-6,8-15H,3-4,7,16-17H2,1-2H3;1H;1H2/b15-12+;;
InChIKeyARFSNVNYOLJZLO-BXHFOUFMSA-N
MW421.00 g/mol
LogP—
Rot. Bonds9

About 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride

3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride (PubChem CID 49860336) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.00 g/mol. Its IUPAC name is 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride.

Molecular Properties

Compound Name3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride
PubChem CID49860336
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.00 g/mol
Exact Mass420.16
IUPAC Name3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride
SMILESCCN(CC)CCCOC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3S2.O.Cl
InChIInChI=1S/C22H26N2OS.ClH.H2O/c1-3-24(4-2)16-7-17-25-19-13-10-18(11-14-19)12-15-22-23-20-8-5-6-9-21(20)26-22;;/h5-6,8-15H,3-4,7,16-17H2,1-2H3;1H;1H2/b15-12+;;
InChIKeyARFSNVNYOLJZLO-BXHFOUFMSA-N
XLogP—
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity418

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenoxymethyl)-1,3-benzothiazole
CID 700590
Coumarin 6
CID 100334
4-(Benzo(D)Thiazol-2-Ylmethoxy)-2-Methylaniline
CID 935400
Jnj-26993135
CID 11245596
2-(4-Methoxyphenyl)benzothiazole
CID 95753
Halethazole hydrochloride
CID 24188465
Halethazole
CID 17457
GW-610
CID 6712941
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11155062
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride?
The IUPAC name of 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride (CID 49860336) is 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride.
What is the SMILES notation for 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride?
The canonical SMILES for 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride is CCN(CC)CCCOC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3S2.O.Cl.
What is the InChIKey of 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride?
The InChIKey is ARFSNVNYOLJZLO-BXHFOUFMSA-N. The full InChI is InChI=1S/C22H26N2OS.ClH.H2O/c1-3-24(4-2)16-7-17-25-19-13-10-18(11-14-19)12-15-22-23-20-8-5-6-9-21(20)26-22;;/h5-6,8-15H,3-4,7,16-17H2,1-2H3;1H;1H2/b15-12+;;.
What are the key properties of 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride?
3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride has a molecular weight of 421.00 g/mol, XLogP of not available, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride is sourced from PubChem (CID 49860336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).