6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole

C22H25N3OS — CID 90601905

IUPAC6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(N3CCN(C/C=C/c4ccccc4)CC3)sc2c1
InChIInChI=1S/C22H25N3OS/c1-2-26-19-10-11-20-21(17-19)27-22(23-20)25-15-13-24(14-16-25)12-6-9-18-7-4-3-5-8-18/h3-11,17H,2,12-16H2,1H3/b9-6+
InChIKeyJZPQBZMVXBVFHY-RMKNXTFCSA-N
MW379.53 g/mol
LogP4.53
Rot. Bonds6

About 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole

6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 90601905) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID90601905
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(N3CCN(C/C=C/c4ccccc4)CC3)sc2c1
InChIInChI=1S/C22H25N3OS/c1-2-26-19-10-11-20-21(17-19)27-22(23-20)25-15-13-24(14-16-25)12-6-9-18-7-4-3-5-8-18/h3-11,17H,2,12-16H2,1H3/b9-6+
InChIKeyJZPQBZMVXBVFHY-RMKNXTFCSA-N
XLogP4.53
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole (CID 90601905) is 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole is CCOc1ccc2nc(N3CCN(C/C=C/c4ccccc4)CC3)sc2c1.
What is the InChIKey of 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is JZPQBZMVXBVFHY-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-2-26-19-10-11-20-21(17-19)27-22(23-20)25-15-13-24(14-16-25)12-6-9-18-7-4-3-5-8-18/h3-11,17H,2,12-16H2,1H3/b9-6+.
What are the key properties of 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole?
6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 379.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 90601905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).