[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate

C24H22ClN3O5S — CID 55425828

About [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 55425828) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate
• PubChem CID: 55425828
• Molecular Formula: C24H22ClN3O5S
• Molecular Weight: 499.98 g/mol
• Exact Mass: 499.10
• IUPAC Name: [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate
• SMILES: COc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(Cl)cc2N2CCCC2=O)cs1
• InChI: InChI=1S/C24H22ClN3O5S/c1-32-20-6-3-2-5-18(20)27-21(29)12-22-26-16(14-34-22)13-33-24(31)17-9-8-15(25)11-19(17)28-10-4-7-23(28)30/h2-3,5-6,8-9,11,14H,4,7,10,12-13H2,1H3,(H,27,29)
• InChIKey: MUGCWPCOFKXHAG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.98
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate?

The IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate (CID 55425828) is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate?

The canonical SMILES for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate is COc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(Cl)cc2N2CCCC2=O)cs1.

What is the InChIKey of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate?

The InChIKey is MUGCWPCOFKXHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-32-20-6-3-2-5-18(20)27-21(29)12-22-26-16(14-34-22)13-33-24(31)17-9-8-15(25)11-19(17)28-10-4-7-23(28)30/h2-3,5-6,8-9,11,14H,4,7,10,12-13H2,1H3,(H,27,29).

What are the key properties of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate?

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 499.98 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55425828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).