[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

C20H16ClF3N2O3S — CID 41166656

About [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 41166656) has the molecular formula C20H16ClF3N2O3S and a molecular weight of 456.87 g/mol. Its IUPAC name is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
• PubChem CID: 41166656
• Molecular Formula: C20H16ClF3N2O3S
• Molecular Weight: 456.87 g/mol
• Exact Mass: 456.05
• IUPAC Name: [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
• SMILES: C[C@@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C20H16ClF3N2O3S/c1-11(19(28)26-15-10-12(20(22,23)24)6-7-13(15)21)29-18(27)9-8-17-25-14-4-2-3-5-16(14)30-17/h2-7,10-11H,8-9H2,1H3,(H,26,28)/t11-/m1/s1
• InChIKey: XTKBPSGUSIFTLB-LLVKDONJSA-N
• XLogP: 5.47
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.87
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?

The IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 41166656) is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.

What is the SMILES notation for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?

The canonical SMILES for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is C[C@@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?

The InChIKey is XTKBPSGUSIFTLB-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3S/c1-11(19(28)26-15-10-12(20(22,23)24)6-7-13(15)21)29-18(27)9-8-17-25-14-4-2-3-5-16(14)30-17/h2-7,10-11H,8-9H2,1H3,(H,26,28)/t11-/m1/s1.

What are the key properties of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 456.87 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 41166656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).