(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one

C17H25N2O3S+ — CID 6935348

IUPAC(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
SMILESCOc1cc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)ccc1O
InChIInChI=1S/C17H24N2O3S/c1-22-15-11-13(5-6-14(15)20)17-19(16(21)12-23-17)10-9-18-7-3-2-4-8-18/h5-6,11,17,20H,2-4,7-10,12H2,1H3/p+1/t17-/m0/s1
InChIKeyIEKAIBOBLIUIAN-KRWDZBQOSA-O
MW337.47 g/mol
LogP1.04
Rot. Bonds5

About (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one

(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one (PubChem CID 6935348) has the molecular formula C17H25N2O3S+ and a molecular weight of 337.47 g/mol. Its IUPAC name is (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
PubChem CID6935348
Molecular FormulaC17H25N2O3S+
Molecular Weight337.47 g/mol
Exact Mass337.16
IUPAC Name(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
SMILESCOc1cc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)ccc1O
InChIInChI=1S/C17H24N2O3S/c1-22-15-11-13(5-6-14(15)20)17-19(16(21)12-23-17)10-9-18-7-3-2-4-8-18/h5-6,11,17,20H,2-4,7-10,12H2,1H3/p+1/t17-/m0/s1
InChIKeyIEKAIBOBLIUIAN-KRWDZBQOSA-O
XLogP1.04
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6960848
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 742773
2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
CID 2881512
(2R)-3-benzyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one
CID 680812
2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 3692735
(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one
CID 6935354
3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-pyridin-4-yl-1,3-thiazolidin-4-one
CID 4586715
(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6937476
2-(furan-3-yl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 3820652
(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 7107838
2-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 4914726
3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3813482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one (CID 6935348) is (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one is COc1cc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)ccc1O.
What is the InChIKey of (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The InChIKey is IEKAIBOBLIUIAN-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H24N2O3S/c1-22-15-11-13(5-6-14(15)20)17-19(16(21)12-23-17)10-9-18-7-3-2-4-8-18/h5-6,11,17,20H,2-4,7-10,12H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one has a molecular weight of 337.47 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6935348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).