3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one

C16H18N2O3S — CID 3679555

IUPAC3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one
SMILESCOc1cc(CCN2C(=O)CSC2c2ccc[nH]2)ccc1O
InChIInChI=1S/C16H18N2O3S/c1-21-14-9-11(4-5-13(14)19)6-8-18-15(20)10-22-16(18)12-3-2-7-17-12/h2-5,7,9,16-17,19H,6,8,10H2,1H3
InChIKeyPKEFHZXZRPKWLA-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.55
Rot. Bonds5

About 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one

3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one (PubChem CID 3679555) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one
PubChem CID3679555
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one
SMILESCOc1cc(CCN2C(=O)CSC2c2ccc[nH]2)ccc1O
InChIInChI=1S/C16H18N2O3S/c1-21-14-9-11(4-5-13(14)19)6-8-18-15(20)10-22-16(18)12-3-2-7-17-12/h2-5,7,9,16-17,19H,6,8,10H2,1H3
InChIKeyPKEFHZXZRPKWLA-UHFFFAOYSA-N
XLogP2.55
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-thiophen-2-yl-1,3-thiazolidin-4-one
CID 3873599
3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-pyridin-4-yl-1,3-thiazolidin-4-one
CID 4586715
2-(furan-3-yl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 3820652
2-(5-bromothiophen-2-yl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 3792645
2-(dimethoxymethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 3682766
(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 7107838
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,3,4-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3494634
(2R)-3-benzyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one
CID 680812
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 742773
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 3755052
2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
CID 2881512
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 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one (CID 3679555) is 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one is COc1cc(CCN2C(=O)CSC2c2ccc[nH]2)ccc1O.
What is the InChIKey of 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is PKEFHZXZRPKWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-14-9-11(4-5-13(14)19)6-8-18-15(20)10-22-16(18)12-3-2-7-17-12/h2-5,7,9,16-17,19H,6,8,10H2,1H3.
What are the key properties of 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one?
3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3679555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).