methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate

C27H23NO5S — CID 91543651

About methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate

methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate (PubChem CID 91543651) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate
• PubChem CID: 91543651
• Molecular Formula: C27H23NO5S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.13
• IUPAC Name: methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate
• SMILES: C=C(C(=O)OC)c1ccc(C)cc1-c1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1
• InChI: InChI=1S/C27H23NO5S/c1-16-4-13-22(17(2)26(30)32-3)23(14-16)19-7-11-21(12-8-19)33-20-9-5-18(6-10-20)15-24-25(29)28-27(31)34-24/h4-14,29H,2,15H2,1,3H3,(H,28,31)
• InChIKey: ZCYAOZRDZAXKSA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 88.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate?

The IUPAC name of methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate (CID 91543651) is methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate.

What is the SMILES notation for methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate?

The canonical SMILES for methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate is C=C(C(=O)OC)c1ccc(C)cc1-c1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1.

What is the InChIKey of methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate?

The InChIKey is ZCYAOZRDZAXKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-16-4-13-22(17(2)26(30)32-3)23(14-16)19-7-11-21(12-8-19)33-20-9-5-18(6-10-20)15-24-25(29)28-27(31)34-24/h4-14,29H,2,15H2,1,3H3,(H,28,31).

What are the key properties of methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate?

methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate has a molecular weight of 473.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-4-methylphenyl]prop-2-enoate is sourced from PubChem (CID 91543651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).