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

C27H24N4O6S — CID 87223807

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

benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 87223807) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 87223807
• Molecular Formula: C27H24N4O6S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.14
• IUPAC Name: benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: O=C1NC(=O)/C(=C/c2ccc(Oc3cc(OC4CCN(C(=O)OCc5ccccc5)CC4)ncn3)cc2)S1
• InChI: InChI=1S/C27H24N4O6S/c32-25-22(38-26(33)30-25)14-18-6-8-20(9-7-18)36-23-15-24(29-17-28-23)37-21-10-12-31(13-11-21)27(34)35-16-19-4-2-1-3-5-19/h1-9,14-15,17,21H,10-13,16H2,(H,30,32,33)/b22-14-
• InChIKey: INVVHGZIPUFIOP-HMAPJEAMSA-N
• XLogP: 4.77
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 87223807) is benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is O=C1NC(=O)/C(=C/c2ccc(Oc3cc(OC4CCN(C(=O)OCc5ccccc5)CC4)ncn3)cc2)S1.

What is the InChIKey of benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is INVVHGZIPUFIOP-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H24N4O6S/c32-25-22(38-26(33)30-25)14-18-6-8-20(9-7-18)36-23-15-24(29-17-28-23)37-21-10-12-31(13-11-21)27(34)35-16-19-4-2-1-3-5-19/h1-9,14-15,17,21H,10-13,16H2,(H,30,32,33)/b22-14-.

What are the key properties of benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 532.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87223807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).