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

C20H21FN3O4S+ — CID 7332413

IUPAC2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate
SMILESO=C(OCC[NH+]1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c21-16-7-5-15(6-8-16)20(25)28-14-13-23-9-11-24(12-10-23)19-17-3-1-2-4-18(17)29(26,27)22-19/h1-8H,9-14H2/p+1
InChIKeyMLUNMEYAMQVZOY-UHFFFAOYSA-O
MW418.47 g/mol
LogP0.33
Rot. Bonds4

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

2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate (PubChem CID 7332413) has the molecular formula C20H21FN3O4S+ and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate
PubChem CID7332413
Molecular FormulaC20H21FN3O4S+
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate
SMILESO=C(OCC[NH+]1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c21-16-7-5-15(6-8-16)20(25)28-14-13-23-9-11-24(12-10-23)19-17-3-1-2-4-18(17)29(26,27)22-19/h1-8H,9-14H2/p+1
InChIKeyMLUNMEYAMQVZOY-UHFFFAOYSA-O
XLogP0.33
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-ium-1-yl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate (CID 7332413) is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate is O=C(OCC[NH+]1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate?
The InChIKey is MLUNMEYAMQVZOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FN3O4S/c21-16-7-5-15(6-8-16)20(25)28-14-13-23-9-11-24(12-10-23)19-17-3-1-2-4-18(17)29(26,27)22-19/h1-8H,9-14H2/p+1.
What are the key properties of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate?
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate has a molecular weight of 418.47 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 7332413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).