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

C28H26N4O6S — CID 118249777

IUPACbenzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2cccc(/C=C3\SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H26N4O6S/c1-18-25(37-21-10-12-32(13-11-21)28(35)36-16-19-6-3-2-4-7-19)29-17-30-26(18)38-22-9-5-8-20(14-22)15-23-24(33)31-27(34)39-23/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,31,33,34)/b23-15-
InChIKeyUDZBGGKITPJMQL-HAHDFKILSA-N
MW546.61 g/mol
LogP5.08
Rot. Bonds7

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

benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118249777) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID118249777
Molecular FormulaC28H26N4O6S
Molecular Weight546.61 g/mol
Exact Mass546.16
IUPAC Namebenzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2cccc(/C=C3\SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H26N4O6S/c1-18-25(37-21-10-12-32(13-11-21)28(35)36-16-19-6-3-2-4-7-19)29-17-30-26(18)38-22-9-5-8-20(14-22)15-23-24(33)31-27(34)39-23/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,31,33,34)/b23-15-
InChIKeyUDZBGGKITPJMQL-HAHDFKILSA-N
XLogP5.08
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 55.08
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 benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118249777) is benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2cccc(/C=C3\SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is UDZBGGKITPJMQL-HAHDFKILSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-18-25(37-21-10-12-32(13-11-21)28(35)36-16-19-6-3-2-4-7-19)29-17-30-26(18)38-22-9-5-8-20(14-22)15-23-24(33)31-27(34)39-23/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,31,33,34)/b23-15-.
What are the key properties of benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 546.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118249777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).