ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H24N4O6S — CID 56960792

IUPACethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2C)CC1
InChIInChI=1S/C23H24N4O6S/c1-3-31-23(30)27-10-8-17(9-11-27)33-21-14(2)20(24-13-25-21)32-16-6-4-15(5-7-16)12-18-19(28)26-22(29)34-18/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,26,28,29)/b18-12-
InChIKeyUKKOTJOIKPIHCW-PDGQHHTCSA-N
MW484.53 g/mol
LogP3.90
Rot. Bonds6

About ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 56960792) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID56960792
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Nameethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2C)CC1
InChIInChI=1S/C23H24N4O6S/c1-3-31-23(30)27-10-8-17(9-11-27)33-21-14(2)20(24-13-25-21)32-16-6-4-15(5-7-16)12-18-19(28)26-22(29)34-18/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,26,28,29)/b18-12-
InChIKeyUKKOTJOIKPIHCW-PDGQHHTCSA-N
XLogP3.90
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 56960792) is ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2C)CC1.
What is the InChIKey of ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is UKKOTJOIKPIHCW-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-3-31-23(30)27-10-8-17(9-11-27)33-21-14(2)20(24-13-25-21)32-16-6-4-15(5-7-16)12-18-19(28)26-22(29)34-18/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,26,28,29)/b18-12-.
What are the key properties of ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 56960792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).