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

C14H15ClN2O3S — CID 3082453

IUPAC5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(O)CC1
InChIInChI=1S/C14H15ClN2O3S/c15-9-1-2-12-11(7-9)17(14(20)21-12)8-13(19)16-5-3-10(18)4-6-16/h1-2,7,10,18H,3-6,8H2
InChIKeyGCENVBXOZRJYGL-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.70
Rot. Bonds2

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

5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one (PubChem CID 3082453) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
PubChem CID3082453
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(O)CC1
InChIInChI=1S/C14H15ClN2O3S/c15-9-1-2-12-11(7-9)17(14(20)21-12)8-13(19)16-5-3-10(18)4-6-16/h1-2,7,10,18H,3-6,8H2
InChIKeyGCENVBXOZRJYGL-UHFFFAOYSA-N
XLogP1.70
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tiaramide
CID 5469
Tiaramide Hydrochloride
CID 443949
5-Chloro-3-(2-oxo-2-(1-piperazinyl)ethyl)-2(3H)-benzothiazolone
CID 169502
2-Benzothiazolinone, 5-chloro-3-(4-methylpiperazin-1-yl)carbonylmethyl-
CID 36417
Nta 208
CID 36156
5-Chloro-3-(2-hydroxy-2-iminoethyl)-2-oxo-3-(2-oxopropyl)-2,3-dihydro-1,3-benzothiazol-3-ium
CID 214528
5-Chloro-3-{2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-1,3-benzothiazol-2(3H)-one--hydrogen chloride (1/1)
CID 138399123
N-(3-chlorophenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 705440
tiaramide N-oxide
CID 23276491
Tiaramide-N-acetic acid N-oxide
CID 23276666
5-Chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
CID 36157
Tiaramide-N-acetic acid
CID 13276639

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one (CID 3082453) is 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one is O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(O)CC1.
What is the InChIKey of 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
The InChIKey is GCENVBXOZRJYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-9-1-2-12-11(7-9)17(14(20)21-12)8-13(19)16-5-3-10(18)4-6-16/h1-2,7,10,18H,3-6,8H2.
What are the key properties of 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one?
5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one has a molecular weight of 326.81 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 3082453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).