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

C27H23NO5S — CID 88939092

IUPACmethyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)c1ccccc1Oc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C27H23NO5S/c1-17-7-9-18(10-8-17)15-22(26(30)32-2)21-5-3-4-6-23(21)33-20-13-11-19(12-14-20)16-24-25(29)28-27(31)34-24/h3-15,24H,16H2,1-2H3,(H,28,29,31)/b22-15+
InChIKeyBEQZGGZRPTZHKQ-PXLXIMEGSA-N
MW473.55 g/mol
LogP5.40
Rot. Bonds7

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

methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate (PubChem CID 88939092) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate
PubChem CID88939092
Molecular FormulaC27H23NO5S
Molecular Weight473.55 g/mol
Exact Mass473.13
IUPAC Namemethyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)c1ccccc1Oc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C27H23NO5S/c1-17-7-9-18(10-8-17)15-22(26(30)32-2)21-5-3-4-6-23(21)33-20-13-11-19(12-14-20)16-24-25(29)28-27(31)34-24/h3-15,24H,16H2,1-2H3,(H,28,29,31)/b22-15+
InChIKeyBEQZGGZRPTZHKQ-PXLXIMEGSA-N
XLogP5.40
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 ≤ 55.40
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate (CID 88939092) is methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(C)cc1)c1ccccc1Oc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is BEQZGGZRPTZHKQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-17-7-9-18(10-8-17)15-22(26(30)32-2)21-5-3-4-6-23(21)33-20-13-11-19(12-14-20)16-24-25(29)28-27(31)34-24/h3-15,24H,16H2,1-2H3,(H,28,29,31)/b22-15+.
What are the key properties of methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate?
methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 473.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 88939092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).