methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C24H23FN4O5S — CID 118322796

About methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 118322796) has the molecular formula C24H23FN4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 118322796
• Molecular Formula: C24H23FN4O5S
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.14
• IUPAC Name: methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: COC(=O)[C@H](COC(C)(C)C)Nc1nnc(C(=O)c2nc3ccc(-c4ccc(F)cc4)cc3s2)o1
• InChI: InChI=1S/C24H23FN4O5S/c1-24(2,3)33-12-17(22(31)32-4)27-23-29-28-20(34-23)19(30)21-26-16-10-7-14(11-18(16)35-21)13-5-8-15(25)9-6-13/h5-11,17H,12H2,1-4H3,(H,27,29)/t17-/m0/s1
• InChIKey: DHMXIVOHOZZMHW-KRWDZBQOSA-N
• XLogP: 4.49
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 118322796) is methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)[C@H](COC(C)(C)C)Nc1nnc(C(=O)c2nc3ccc(-c4ccc(F)cc4)cc3s2)o1.

What is the InChIKey of methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is DHMXIVOHOZZMHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23FN4O5S/c1-24(2,3)33-12-17(22(31)32-4)27-23-29-28-20(34-23)19(30)21-26-16-10-7-14(11-18(16)35-21)13-5-8-15(25)9-6-13/h5-11,17H,12H2,1-4H3,(H,27,29)/t17-/m0/s1.

What are the key properties of methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 498.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 118322796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).