2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone

C19H19N3OS2 — CID 1284776

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19N3OS2/c23-18(14-24-19-20-16-8-4-5-9-17(16)25-19)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyZVOJKVQWXVFFBP-UHFFFAOYSA-N
MW369.52 g/mol
LogP3.74
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1284776) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1284776
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19N3OS2/c23-18(14-24-19-20-16-8-4-5-9-17(16)25-19)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyZVOJKVQWXVFFBP-UHFFFAOYSA-N
XLogP3.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 1291392
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1294254
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 121060359
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(1R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 138391544
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814507
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890942
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810532

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 1284776) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ZVOJKVQWXVFFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c23-18(14-24-19-20-16-8-4-5-9-17(16)25-19)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 369.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1284776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).