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

C19H17ClFN3O2S — CID 10024273

IUPAC5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17ClFN3O2S/c20-13-1-6-17-16(11-13)24(19(26)27-17)12-18(25)23-9-7-22(8-10-23)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2
InChIKeyWMNNWFBYVUFHRK-UHFFFAOYSA-N
MW405.88 g/mol
LogP3.20
Rot. Bonds3

About 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one

5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one (PubChem CID 10024273) has the molecular formula C19H17ClFN3O2S and a molecular weight of 405.88 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
PubChem CID10024273
Molecular FormulaC19H17ClFN3O2S
Molecular Weight405.88 g/mol
Exact Mass405.07
IUPAC Name5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17ClFN3O2S/c20-13-1-6-17-16(11-13)24(19(26)27-17)12-18(25)23-9-7-22(8-10-23)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2
InChIKeyWMNNWFBYVUFHRK-UHFFFAOYSA-N
XLogP3.20
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one (CID 10024273) is 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one is O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The InChIKey is WMNNWFBYVUFHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2S/c20-13-1-6-17-16(11-13)24(19(26)27-17)12-18(25)23-9-7-22(8-10-23)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2.
What are the key properties of 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one has a molecular weight of 405.88 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 10024273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).