isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone

C22H22N2O4S — CID 122330792

IUPACisoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESCOc1cc(OC)c(C2SCCN2C(=O)c2nccc3ccccc23)cc1OC
InChIInChI=1S/C22H22N2O4S/c1-26-17-13-19(28-3)18(27-2)12-16(17)22-24(10-11-29-22)21(25)20-15-7-5-4-6-14(15)8-9-23-20/h4-9,12-13,22H,10-11H2,1-3H3
InChIKeyPDYMZMPOMNKZGO-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.15
Rot. Bonds5

About isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone

isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone (PubChem CID 122330792) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
PubChem CID122330792
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Nameisoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESCOc1cc(OC)c(C2SCCN2C(=O)c2nccc3ccccc23)cc1OC
InChIInChI=1S/C22H22N2O4S/c1-26-17-13-19(28-3)18(27-2)12-16(17)22-24(10-11-29-22)21(25)20-15-7-5-4-6-14(15)8-9-23-20/h4-9,12-13,22H,10-11H2,1-3H3
InChIKeyPDYMZMPOMNKZGO-UHFFFAOYSA-N
XLogP4.15
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330579
(4-ethylphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330609
3-phenyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122330600
1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122330557
(4-bromophenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330950
(6-ethoxy-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330849
(4-butoxyphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330603
2-(1-methylindol-3-yl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 122330826
(5-methyl-1-phenylpyrazol-4-yl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330725
(5-methyl-1,2-oxazol-3-yl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330764
2,2-dimethyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122330561
3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile
CID 122330771

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone (CID 122330792) is isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone is COc1cc(OC)c(C2SCCN2C(=O)c2nccc3ccccc23)cc1OC.
What is the InChIKey of isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The InChIKey is PDYMZMPOMNKZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-26-17-13-19(28-3)18(27-2)12-16(17)22-24(10-11-29-22)21(25)20-15-7-5-4-6-14(15)8-9-23-20/h4-9,12-13,22H,10-11H2,1-3H3.
What are the key properties of isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone has a molecular weight of 410.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 122330792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).