3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide

C23H19ClFN3O3S — CID 30702482

About 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 30702482) has the molecular formula C23H19ClFN3O3S and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 30702482
• Molecular Formula: C23H19ClFN3O3S
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.08
• IUPAC Name: 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@H]1CCCO1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C23H19ClFN3O3S/c1-13-20(21(27-31-13)16-6-2-3-7-17(16)24)22(29)28(12-15-5-4-10-30-15)23-26-18-9-8-14(25)11-19(18)32-23/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m1/s1
• InChIKey: KKNGDBPIQOQRRD-OAHLLOKOSA-N
• XLogP: 5.88
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide (CID 30702482) is 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@H]1CCCO1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?

The InChIKey is KKNGDBPIQOQRRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19ClFN3O3S/c1-13-20(21(27-31-13)16-6-2-3-7-17(16)24)22(29)28(12-15-5-4-10-30-15)23-26-18-9-8-14(25)11-19(18)32-23/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m1/s1.

What are the key properties of 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 30702482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).