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

C27H23NO5S — CID 86608537

IUPACmethyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(C)c(-c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2)c1
InChIInChI=1S/C27H23NO5S/c1-16-4-7-20(17(2)26(30)32-3)15-23(16)19-8-12-22(13-9-19)33-21-10-5-18(6-11-21)14-24-25(29)28-27(31)34-24/h4-13,15,24H,2,14H2,1,3H3,(H,28,29,31)
InChIKeyGQUBTQZAWHEPDT-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.53
Rot. Bonds7

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

methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate (PubChem CID 86608537) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate
PubChem CID86608537
Molecular FormulaC27H23NO5S
Molecular Weight473.55 g/mol
Exact Mass473.13
IUPAC Namemethyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(C)c(-c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2)c1
InChIInChI=1S/C27H23NO5S/c1-16-4-7-20(17(2)26(30)32-3)15-23(16)19-8-12-22(13-9-19)33-21-10-5-18(6-11-21)14-24-25(29)28-27(31)34-24/h4-13,15,24H,2,14H2,1,3H3,(H,28,29,31)
InChIKeyGQUBTQZAWHEPDT-UHFFFAOYSA-N
XLogP5.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate?
The IUPAC name of methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate (CID 86608537) is methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate?
The canonical SMILES for methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate is C=C(C(=O)OC)c1ccc(C)c(-c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2)c1.
What is the InChIKey of methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate?
The InChIKey is GQUBTQZAWHEPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-16-4-7-20(17(2)26(30)32-3)15-23(16)19-8-12-22(13-9-19)33-21-10-5-18(6-11-21)14-24-25(29)28-27(31)34-24/h4-13,15,24H,2,14H2,1,3H3,(H,28,29,31).
What are the key properties of methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate?
methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate has a molecular weight of 473.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate is sourced from PubChem (CID 86608537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).