[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate

C24H19FN2O3S2 — CID 46560838

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 46560838) has the molecular formula C24H19FN2O3S2 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 5-(4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate
• PubChem CID: 46560838
• Molecular Formula: C24H19FN2O3S2
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.08
• IUPAC Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate
• SMILES: Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(-c3ccc(F)cc3)s2)cs1
• InChI: InChI=1S/C24H19FN2O3S2/c1-15-4-2-3-5-19(15)27-22(28)12-23-26-18(14-31-23)13-30-24(29)21-11-10-20(32-21)16-6-8-17(25)9-7-16/h2-11,14H,12-13H2,1H3,(H,27,28)
• InChIKey: HLLBCHJWTDDQLK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate?

The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate (CID 46560838) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate.

What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate?

The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(-c3ccc(F)cc3)s2)cs1.

What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate?

The InChIKey is HLLBCHJWTDDQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3S2/c1-15-4-2-3-5-19(15)27-22(28)12-23-26-18(14-31-23)13-30-24(29)21-11-10-20(32-21)16-6-8-17(25)9-7-16/h2-11,14H,12-13H2,1H3,(H,27,28).

What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate?

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 46560838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).