[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C25H26N2O5S — CID 24817952

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 24817952) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

• Compound Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
• PubChem CID: 24817952
• Molecular Formula: C25H26N2O5S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.16
• IUPAC Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
• SMILES: C/C=C/c1ccc(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(OC)c1
• InChI: InChI=1S/C25H26N2O5S/c1-4-7-18-10-11-21(22(12-18)30-3)31-15-25(29)32-14-19-16-33-24(26-19)13-23(28)27-20-9-6-5-8-17(20)2/h4-12,16H,13-15H2,1-3H3,(H,27,28)/b7-4+
• InChIKey: HRNNZZOHPNERIS-QPJJXVBHSA-N
• XLogP: 4.80
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?

The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 24817952) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?

The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(OC)c1.

What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?

The InChIKey is HRNNZZOHPNERIS-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-4-7-18-10-11-21(22(12-18)30-3)31-15-25(29)32-14-19-16-33-24(26-19)13-23(28)27-20-9-6-5-8-17(20)2/h4-12,16H,13-15H2,1-3H3,(H,27,28)/b7-4+.

What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 466.56 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 24817952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).