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

C20H20BrN3O4S — CID 1302038

IUPAC2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate
SMILESO=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O4S/c21-16-5-3-4-15(14-16)20(25)28-13-12-23-8-10-24(11-9-23)19-17-6-1-2-7-18(17)29(26,27)22-19/h1-7,14H,8-13H2
InChIKeyKONJRUPAPXXDLL-UHFFFAOYSA-N
MW478.37 g/mol
LogP2.37
Rot. Bonds4

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

2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate (PubChem CID 1302038) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate
PubChem CID1302038
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate
SMILESO=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O4S/c21-16-5-3-4-15(14-16)20(25)28-13-12-23-8-10-24(11-9-23)19-17-6-1-2-7-18(17)29(26,27)22-19/h1-7,14H,8-13H2
InChIKeyKONJRUPAPXXDLL-UHFFFAOYSA-N
XLogP2.37
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 52.37
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 3-bromobenzoate?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate (CID 1302038) is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate is O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(Br)c1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate?
The InChIKey is KONJRUPAPXXDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c21-16-5-3-4-15(14-16)20(25)28-13-12-23-8-10-24(11-9-23)19-17-6-1-2-7-18(17)29(26,27)22-19/h1-7,14H,8-13H2.
What are the key properties of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate?
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-bromobenzoate has a molecular weight of 478.37 g/mol, XLogP of 2.37, 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 3-bromobenzoate is sourced from PubChem (CID 1302038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).