methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate

C28H25NO5S — CID 45138181

IUPACmethyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(C)cc(C)c1)c1cccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C28H25NO5S/c1-17-11-18(2)13-20(12-17)14-24(27(31)33-3)21-5-4-6-23(16-21)34-22-9-7-19(8-10-22)15-25-26(30)29-28(32)35-25/h4-14,16,25H,15H2,1-3H3,(H,29,30,32)/b24-14+
InChIKeyUNAHOWHDITXMPL-ZVHZXABRSA-N
MW487.58 g/mol
LogP5.70
Rot. Bonds7

About methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate

methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate (PubChem CID 45138181) has the molecular formula C28H25NO5S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate
PubChem CID45138181
Molecular FormulaC28H25NO5S
Molecular Weight487.58 g/mol
Exact Mass487.15
IUPAC Namemethyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(C)cc(C)c1)c1cccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C28H25NO5S/c1-17-11-18(2)13-20(12-17)14-24(27(31)33-3)21-5-4-6-23(16-21)34-22-9-7-19(8-10-22)15-25-26(30)29-28(32)35-25/h4-14,16,25H,15H2,1-3H3,(H,29,30,32)/b24-14+
InChIKeyUNAHOWHDITXMPL-ZVHZXABRSA-N
XLogP5.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate (CID 45138181) is methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate is COC(=O)/C(=C/c1cc(C)cc(C)c1)c1cccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1.
What is the InChIKey of methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate?
The InChIKey is UNAHOWHDITXMPL-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H25NO5S/c1-17-11-18(2)13-20(12-17)14-24(27(31)33-3)21-5-4-6-23(16-21)34-22-9-7-19(8-10-22)15-25-26(30)29-28(32)35-25/h4-14,16,25H,15H2,1-3H3,(H,29,30,32)/b24-14+.
What are the key properties of methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate?
methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate has a molecular weight of 487.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,5-dimethylphenyl)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 45138181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).