benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate

C34H32N2O7S — CID 155057990

IUPACbenzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
SMILESCOc1ccc(Oc2cccc(N(C)CCOc3ccc(C[C@@]4(C(=O)OCc5ccccc5)SC(=O)NC4=O)cc3)c2)cc1
InChIInChI=1S/C34H32N2O7S/c1-36(26-9-6-10-30(21-26)43-29-17-15-27(40-2)16-18-29)19-20-41-28-13-11-24(12-14-28)22-34(31(37)35-33(39)44-34)32(38)42-23-25-7-4-3-5-8-25/h3-18,21H,19-20,22-23H2,1-2H3,(H,35,37,39)/t34-/m1/s1
InChIKeyRKLOTWCSRZFHQI-UUWRZZSWSA-N
MW612.70 g/mol
LogP6.01
Rot. Bonds13

About benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate

benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate (PubChem CID 155057990) has the molecular formula C34H32N2O7S and a molecular weight of 612.70 g/mol. Its IUPAC name is benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
PubChem CID155057990
Molecular FormulaC34H32N2O7S
Molecular Weight612.70 g/mol
Exact Mass612.19
IUPAC Namebenzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
SMILESCOc1ccc(Oc2cccc(N(C)CCOc3ccc(C[C@@]4(C(=O)OCc5ccccc5)SC(=O)NC4=O)cc3)c2)cc1
InChIInChI=1S/C34H32N2O7S/c1-36(26-9-6-10-30(21-26)43-29-17-15-27(40-2)16-18-29)19-20-41-28-13-11-24(12-14-28)22-34(31(37)35-33(39)44-34)32(38)42-23-25-7-4-3-5-8-25/h3-18,21H,19-20,22-23H2,1-2H3,(H,35,37,39)/t34-/m1/s1
InChIKeyRKLOTWCSRZFHQI-UUWRZZSWSA-N
XLogP6.01
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?
The IUPAC name of benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate (CID 155057990) is benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate is COc1ccc(Oc2cccc(N(C)CCOc3ccc(C[C@@]4(C(=O)OCc5ccccc5)SC(=O)NC4=O)cc3)c2)cc1.
What is the InChIKey of benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?
The InChIKey is RKLOTWCSRZFHQI-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H32N2O7S/c1-36(26-9-6-10-30(21-26)43-29-17-15-27(40-2)16-18-29)19-20-41-28-13-11-24(12-14-28)22-34(31(37)35-33(39)44-34)32(38)42-23-25-7-4-3-5-8-25/h3-18,21H,19-20,22-23H2,1-2H3,(H,35,37,39)/t34-/m1/s1.
What are the key properties of benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?
benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate has a molecular weight of 612.70 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 155057990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).