2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one

C16H21N3OS — CID 123343448

IUPAC2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
SMILESC=CCN1CCN(CCn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C16H21N3OS/c1-2-7-17-8-10-18(11-9-17)12-13-19-16(20)14-5-3-4-6-15(14)21-19/h2-6H,1,7-13H2
InChIKeyYMSXDHJICDNMJR-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.87
Rot. Bonds5

About 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one

2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one (PubChem CID 123343448) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
PubChem CID123343448
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
SMILESC=CCN1CCN(CCn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C16H21N3OS/c1-2-7-17-8-10-18(11-9-17)12-13-19-16(20)14-5-3-4-6-15(14)21-19/h2-6H,1,7-13H2
InChIKeyYMSXDHJICDNMJR-UHFFFAOYSA-N
XLogP1.87
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one (CID 123343448) is 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one is C=CCN1CCN(CCn2sc3ccccc3c2=O)CC1.
What is the InChIKey of 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one?
The InChIKey is YMSXDHJICDNMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-7-17-8-10-18(11-9-17)12-13-19-16(20)14-5-3-4-6-15(14)21-19/h2-6H,1,7-13H2.
What are the key properties of 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one?
2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one has a molecular weight of 303.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 123343448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).