2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C19H18FN3O4S — CID 644612

IUPAC2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O4S/c20-15-6-2-3-7-16(15)21-9-11-22(12-10-21)18(24)13-23-19(25)14-5-1-4-8-17(14)28(23,26)27/h1-8H,9-13H2
InChIKeyJCLPGYGJSIWNCO-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.32
Rot. Bonds3

About 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 644612) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID644612
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O4S/c20-15-6-2-3-7-16(15)21-9-11-22(12-10-21)18(24)13-23-19(25)14-5-1-4-8-17(14)28(23,26)27/h1-8H,9-13H2
InChIKeyJCLPGYGJSIWNCO-UHFFFAOYSA-N
XLogP1.32
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 644612) is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JCLPGYGJSIWNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c20-15-6-2-3-7-16(15)21-9-11-22(12-10-21)18(24)13-23-19(25)14-5-1-4-8-17(14)28(23,26)27/h1-8H,9-13H2.
What are the key properties of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 403.44 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 644612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).