2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C21H23N3O2S2 — CID 1332856

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H23N3O2S2/c1-2-26-17-8-9-18-19(14-17)28-21(22-18)27-15-20(25)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyOUGIJIYKCDWCHD-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.14
Rot. Bonds6

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1332856) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1332856
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H23N3O2S2/c1-2-26-17-8-9-18-19(14-17)28-21(22-18)27-15-20(25)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyOUGIJIYKCDWCHD-UHFFFAOYSA-N
XLogP4.14
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 1332856) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is CCOc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is OUGIJIYKCDWCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-2-26-17-8-9-18-19(14-17)28-21(22-18)27-15-20(25)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 413.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1332856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).