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

C20H20FN3O4S — CID 1491087

IUPAC2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate
SMILESO=C(OCCN1CCN(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
InChIKeyMLUNMEYAMQVZOY-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 4-fluorobenzoate

2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate (PubChem CID 1491087) 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 4-fluorobenzoate.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate
PubChem CID1491087
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 4-fluorobenzoate
SMILESO=C(OCCN1CCN(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
InChIKeyMLUNMEYAMQVZOY-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate (CID 1491087) is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate is O=C(OCCN1CCN(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-yl]ethyl 4-fluorobenzoate?
The InChIKey is MLUNMEYAMQVZOY-UHFFFAOYSA-N. 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.
What are the key properties of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-fluorobenzoate?
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 4-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 4-fluorobenzoate is sourced from PubChem (CID 1491087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).