benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate

C28H28N2O6S — CID 134221789

IUPACbenzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
SMILESC=N/C(=C\C=C(/C)CC)C(=O)COc1ccc(CC2(C(=O)OCc3ccccc3)SC(=O)NC2=O)cc1
InChIInChI=1S/C28H28N2O6S/c1-4-19(2)10-15-23(29-3)24(31)18-35-22-13-11-20(12-14-22)16-28(25(32)30-27(34)37-28)26(33)36-17-21-8-6-5-7-9-21/h5-15H,3-4,16-18H2,1-2H3,(H,30,32,34)/b19-10+,23-15-
InChIKeyAIVLHCPKSPDCRR-GAPCOFBTSA-N
MW520.61 g/mol
LogP4.58
Rot. Bonds12

About benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate

benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate (PubChem CID 134221789) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
PubChem CID134221789
Molecular FormulaC28H28N2O6S
Molecular Weight520.61 g/mol
Exact Mass520.17
IUPAC Namebenzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
SMILESC=N/C(=C\C=C(/C)CC)C(=O)COc1ccc(CC2(C(=O)OCc3ccccc3)SC(=O)NC2=O)cc1
InChIInChI=1S/C28H28N2O6S/c1-4-19(2)10-15-23(29-3)24(31)18-35-22-13-11-20(12-14-22)16-28(25(32)30-27(34)37-28)26(33)36-17-21-8-6-5-7-9-21/h5-15H,3-4,16-18H2,1-2H3,(H,30,32,34)/b19-10+,23-15-
InChIKeyAIVLHCPKSPDCRR-GAPCOFBTSA-N
XLogP4.58
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate with MolForge

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Related Compounds

benzyl (5R)-5-[[4-[2-[3-(4-methoxyphenoxy)-N-methylanilino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
CID 155057990
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
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
benzyl 4-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 19179629
benzyl acetate
CID 8785
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
(4-ethoxyphenyl)methyl benzoate
CID 91595481
benzyl 2-[4-(2-aminoacetyl)phenoxy]acetate
CID 67246007
2-[4-[[4-[[(Z)-N-methoxy-C-phenylcarbonimidoyl]oxymethyl]phenyl]methoxy]phenoxy]acetic acid
CID 56639844

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?
The IUPAC name of benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate (CID 134221789) is benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate is C=N/C(=C\C=C(/C)CC)C(=O)COc1ccc(CC2(C(=O)OCc3ccccc3)SC(=O)NC2=O)cc1.
What is the InChIKey of benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?
The InChIKey is AIVLHCPKSPDCRR-GAPCOFBTSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-4-19(2)10-15-23(29-3)24(31)18-35-22-13-11-20(12-14-22)16-28(25(32)30-27(34)37-28)26(33)36-17-21-8-6-5-7-9-21/h5-15H,3-4,16-18H2,1-2H3,(H,30,32,34)/b19-10+,23-15-.
What are the key properties of benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate?
benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[4-[(3Z,5E)-6-methyl-3-(methylideneamino)-2-oxoocta-3,5-dienoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 134221789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).