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

C22H22N4O6S — CID 87223740

IUPACethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIInChI=1S/C22H22N4O6S/c1-2-30-22(29)26-8-6-15(7-9-26)31-18-12-19(24-13-23-18)32-16-5-3-4-14(10-16)11-17-20(27)25-21(28)33-17/h3-5,10-13,15H,2,6-9H2,1H3,(H,25,27,28)/b17-11-
InChIKeyZYRRRKVQXWVKTQ-BOPFTXTBSA-N
MW470.51 g/mol
LogP3.59
Rot. Bonds6

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

ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 87223740) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID87223740
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Nameethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIInChI=1S/C22H22N4O6S/c1-2-30-22(29)26-8-6-15(7-9-26)31-18-12-19(24-13-23-18)32-16-5-3-4-14(10-16)11-17-20(27)25-21(28)33-17/h3-5,10-13,15H,2,6-9H2,1H3,(H,25,27,28)/b17-11-
InChIKeyZYRRRKVQXWVKTQ-BOPFTXTBSA-N
XLogP3.59
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.59
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-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 87223740) is ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZYRRRKVQXWVKTQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-2-30-22(29)26-8-6-15(7-9-26)31-18-12-19(24-13-23-18)32-16-5-3-4-14(10-16)11-17-20(27)25-21(28)33-17/h3-5,10-13,15H,2,6-9H2,1H3,(H,25,27,28)/b17-11-.
What are the key properties of ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87223740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).