5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C23H22N4O3S2 — CID 10238667

IUPAC5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc(Sc2ccccc2)ncn1
InChIInChI=1S/C23H22N4O3S2/c1-27(20-14-21(25-15-24-20)31-18-5-3-2-4-6-18)11-12-30-17-9-7-16(8-10-17)13-19-22(28)26-23(29)32-19/h2-10,14-15,19H,11-13H2,1H3,(H,26,28,29)
InChIKeyXGPVXBAQXLGTLV-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.04
Rot. Bonds9

About 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10238667) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10238667
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc(Sc2ccccc2)ncn1
InChIInChI=1S/C23H22N4O3S2/c1-27(20-14-21(25-15-24-20)31-18-5-3-2-4-6-18)11-12-30-17-9-7-16(8-10-17)13-19-22(28)26-23(29)32-19/h2-10,14-15,19H,11-13H2,1H3,(H,26,28,29)
InChIKeyXGPVXBAQXLGTLV-UHFFFAOYSA-N
XLogP4.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-[methyl-(4-phenylsulfanyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10217227
5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310499
5-[[4-[2-[methyl-[6-(4-methylphenoxy)pyrimidin-4-yl]amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10173955
(5R)-5-[[4-[2-[methyl-(5-phenylmethoxy-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 95162135
(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
5-[[4-[2-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411588
5-[[4-[2-[[4-(4-methoxyphenoxy)-2-pyridinyl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10127979
5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141260486
but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;propanedioic acid
CID 173120010
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
CID 171990495
CID 171990495
but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 173164688

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10238667) is 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc(Sc2ccccc2)ncn1.
What is the InChIKey of 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XGPVXBAQXLGTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-27(20-14-21(25-15-24-20)31-18-5-3-2-4-6-18)11-12-30-17-9-7-16(8-10-17)13-19-22(28)26-23(29)32-19/h2-10,14-15,19H,11-13H2,1H3,(H,26,28,29).
What are the key properties of 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.59 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10238667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).