2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate

C20H20FN3O4S — CID 990895

IUPAC2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate
SMILESO=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F
InChIInChI=1S/C20H20FN3O4S/c21-17-7-3-1-5-15(17)20(25)28-14-13-23-9-11-24(12-10-23)19-16-6-2-4-8-18(16)29(26,27)22-19/h1-8H,9-14H2
InChIKeyDGUIBNMNAQOIHE-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.75
Rot. Bonds4

About 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate

2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate (PubChem CID 990895) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate
PubChem CID990895
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate
SMILESO=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F
InChIInChI=1S/C20H20FN3O4S/c21-17-7-3-1-5-15(17)20(25)28-14-13-23-9-11-24(12-10-23)19-16-6-2-4-8-18(16)29(26,27)22-19/h1-8H,9-14H2
InChIKeyDGUIBNMNAQOIHE-UHFFFAOYSA-N
XLogP1.75
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate (CID 990895) is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate is O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate?
The InChIKey is DGUIBNMNAQOIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c21-17-7-3-1-5-15(17)20(25)28-14-13-23-9-11-24(12-10-23)19-16-6-2-4-8-18(16)29(26,27)22-19/h1-8H,9-14H2.
What are the key properties of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate?
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate has a molecular weight of 417.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-fluorobenzoate is sourced from PubChem (CID 990895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).