6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one

C19H18FN3O2S — CID 91283226

IUPAC6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2c(c1)sc(=O)n2CN1CCNCC1)c1ccccc1F
InChIInChI=1S/C19H18FN3O2S/c20-15-4-2-1-3-14(15)18(24)13-5-6-16-17(11-13)26-19(25)23(16)12-22-9-7-21-8-10-22/h1-6,11,21H,7-10,12H2
InChIKeyCJNYNBHUAIMGOS-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.30
Rot. Bonds4

About 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one

6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one (PubChem CID 91283226) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one
PubChem CID91283226
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2c(c1)sc(=O)n2CN1CCNCC1)c1ccccc1F
InChIInChI=1S/C19H18FN3O2S/c20-15-4-2-1-3-14(15)18(24)13-5-6-16-17(11-13)26-19(25)23(16)12-22-9-7-21-8-10-22/h1-6,11,21H,7-10,12H2
InChIKeyCJNYNBHUAIMGOS-UHFFFAOYSA-N
XLogP2.30
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one (CID 91283226) is 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one is O=C(c1ccc2c(c1)sc(=O)n2CN1CCNCC1)c1ccccc1F.
What is the InChIKey of 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one?
The InChIKey is CJNYNBHUAIMGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-15-4-2-1-3-14(15)18(24)13-5-6-16-17(11-13)26-19(25)23(16)12-22-9-7-21-8-10-22/h1-6,11,21H,7-10,12H2.
What are the key properties of 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one?
6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one has a molecular weight of 371.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorobenzoyl)-3-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 91283226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).