[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate

C25H28N2O5S — CID 25161981

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 25161981) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

• Compound Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate
• PubChem CID: 25161981
• Molecular Formula: C25H28N2O5S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.17
• IUPAC Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate
• SMILES: COc1cc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)ccc1OCC(C)C
• InChI: InChI=1S/C25H28N2O5S/c1-16(2)13-31-21-10-9-18(11-22(21)30-4)25(29)32-14-19-15-33-24(26-19)12-23(28)27-20-8-6-5-7-17(20)3/h5-11,15-16H,12-14H2,1-4H3,(H,27,28)
• InChIKey: SJPBPZMMLUVJNM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.03
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 3-methoxy-4-(2-methylpropoxy)benzoate?

The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate (CID 25161981) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate.

What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate?

The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)ccc1OCC(C)C.

What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate?

The InChIKey is SJPBPZMMLUVJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-16(2)13-31-21-10-9-18(11-22(21)30-4)25(29)32-14-19-15-33-24(26-19)12-23(28)27-20-8-6-5-7-17(20)3/h5-11,15-16H,12-14H2,1-4H3,(H,27,28).

What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate?

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 468.58 g/mol, XLogP of 5.03, 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 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 25161981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).