[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate

C21H18ClFN2O3S — CID 25162517

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 25162517) has the molecular formula C21H18ClFN2O3S and a molecular weight of 432.90 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

• Compound Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate
• PubChem CID: 25162517
• Molecular Formula: C21H18ClFN2O3S
• Molecular Weight: 432.90 g/mol
• Exact Mass: 432.07
• IUPAC Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate
• SMILES: Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2c(F)cccc2Cl)cs1
• InChI: InChI=1S/C21H18ClFN2O3S/c1-13-5-2-3-8-18(13)25-19(26)10-20-24-14(12-29-20)11-28-21(27)9-15-16(22)6-4-7-17(15)23/h2-8,12H,9-11H2,1H3,(H,25,26)
• InChIKey: OBDGZDZSMSOJGQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.90
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate?

The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate (CID 25162517) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate.

What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate?

The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2c(F)cccc2Cl)cs1.

What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate?

The InChIKey is OBDGZDZSMSOJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S/c1-13-5-2-3-8-18(13)25-19(26)10-20-24-14(12-29-20)11-28-21(27)9-15-16(22)6-4-7-17(15)23/h2-8,12H,9-11H2,1H3,(H,25,26).

What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate?

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 432.90 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 25162517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).