benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate

C32H30N4O7S — CID 134485987

About benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate

benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate (PubChem CID 134485987) has the molecular formula C32H30N4O7S and a molecular weight of 614.68 g/mol. Its IUPAC name is benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
• PubChem CID: 134485987
• Molecular Formula: C32H30N4O7S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.18
• IUPAC Name: benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
• SMILES: COc1ccc(Oc2cc(N(C)CCOc3ccc(C[C@]4(C(=O)OCc5ccccc5)SC(=O)NC4=O)cc3)ncn2)cc1
• InChI: InChI=1S/C32H30N4O7S/c1-36(27-18-28(34-21-33-27)43-26-14-12-24(40-2)13-15-26)16-17-41-25-10-8-22(9-11-25)19-32(29(37)35-31(39)44-32)30(38)42-20-23-6-4-3-5-7-23/h3-15,18,21H,16-17,19-20H2,1-2H3,(H,35,37,39)/t32-/m0/s1
• InChIKey: STMQFCQDOBKADS-YTTGMZPUSA-N
• XLogP: 4.80
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?

The IUPAC name of benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate (CID 134485987) is benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate.

What is the SMILES notation for benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?

The canonical SMILES for benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate is COc1ccc(Oc2cc(N(C)CCOc3ccc(C[C@]4(C(=O)OCc5ccccc5)SC(=O)NC4=O)cc3)ncn2)cc1.

What is the InChIKey of benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?

The InChIKey is STMQFCQDOBKADS-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H30N4O7S/c1-36(27-18-28(34-21-33-27)43-26-14-12-24(40-2)13-15-26)16-17-41-25-10-8-22(9-11-25)19-32(29(37)35-31(39)44-32)30(38)42-20-23-6-4-3-5-7-23/h3-15,18,21H,16-17,19-20H2,1-2H3,(H,35,37,39)/t32-/m0/s1.

What are the key properties of benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?

benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate has a molecular weight of 614.68 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 134485987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).