6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one

C19H20FN3OS — CID 19744005

IUPAC6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCN3CCN(c4ccc(F)cc4)CC3)cc2s1
InChIInChI=1S/C19H20FN3OS/c20-15-2-4-16(5-3-15)23-11-9-22(10-12-23)8-7-14-1-6-17-18(13-14)25-19(24)21-17/h1-6,13H,7-12H2,(H,21,24)
InChIKeyOEAACWKZWXPYAQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.09
Rot. Bonds4

About 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one

6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 19744005) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID19744005
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCN3CCN(c4ccc(F)cc4)CC3)cc2s1
InChIInChI=1S/C19H20FN3OS/c20-15-2-4-16(5-3-15)23-11-9-22(10-12-23)8-7-14-1-6-17-18(13-14)25-19(24)21-17/h1-6,13H,7-12H2,(H,21,24)
InChIKeyOEAACWKZWXPYAQ-UHFFFAOYSA-N
XLogP3.09
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one (CID 19744005) is 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(CCN3CCN(c4ccc(F)cc4)CC3)cc2s1.
What is the InChIKey of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is OEAACWKZWXPYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c20-15-2-4-16(5-3-15)23-11-9-22(10-12-23)8-7-14-1-6-17-18(13-14)25-19(24)21-17/h1-6,13H,7-12H2,(H,21,24).
What are the key properties of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 357.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 19744005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).