(5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H20N4O6S2 — CID 87223728

IUPAC(5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4/SC(=O)NC4=O)c3)ncn2)CC1
InChIInChI=1S/C20H20N4O6S2/c1-32(27,28)24-7-5-14(6-8-24)29-17-11-18(22-12-21-17)30-15-4-2-3-13(9-15)10-16-19(25)23-20(26)31-16/h2-4,9-12,14H,5-8H2,1H3,(H,23,25,26)/b16-10+
InChIKeyYNFZHNAHXTZMNP-MHWRWJLKSA-N
MW476.54 g/mol
LogP2.40
Rot. Bonds6

About (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87223728) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87223728
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC Name(5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4/SC(=O)NC4=O)c3)ncn2)CC1
InChIInChI=1S/C20H20N4O6S2/c1-32(27,28)24-7-5-14(6-8-24)29-17-11-18(22-12-21-17)30-15-4-2-3-13(9-15)10-16-19(25)23-20(26)31-16/h2-4,9-12,14H,5-8H2,1H3,(H,23,25,26)/b16-10+
InChIKeyYNFZHNAHXTZMNP-MHWRWJLKSA-N
XLogP2.40
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123232126
4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid
CID 87223747
(5E)-5-[[3-[6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87223676
2-tert-butyl-4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 118249771
4-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine
CID 90245774
(5Z)-5-[[3-[6-(3-fluoropiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88920080
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
4-[6-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123193793
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 145496921
N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine
CID 69228289
2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 44608840
phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 54102589

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87223728) is (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CS(=O)(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4/SC(=O)NC4=O)c3)ncn2)CC1.
What is the InChIKey of (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YNFZHNAHXTZMNP-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c1-32(27,28)24-7-5-14(6-8-24)29-17-11-18(22-12-21-17)30-15-4-2-3-13(9-15)10-16-19(25)23-20(26)31-16/h2-4,9-12,14H,5-8H2,1H3,(H,23,25,26)/b16-10+.
What are the key properties of (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.54 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87223728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).