2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide

C28H24ClFN4O2S — CID 98270197

About 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide

2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 98270197) has the molecular formula C28H24ClFN4O2S and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 98270197
• Molecular Formula: C28H24ClFN4O2S
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.13
• IUPAC Name: 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1C
• InChI: InChI=1S/C28H24ClFN4O2S/c1-16-6-11-22(12-17(16)2)31-26(35)15-25-27(36)32-28(37-25)34-24(19-4-3-5-20(29)13-19)14-23(33-34)18-7-9-21(30)10-8-18/h3-13,24-25H,14-15H2,1-2H3,(H,31,35)/t24-,25+/m0/s1
• InChIKey: MHEGWZIVQWGGHK-LOSJGSFVSA-N
• XLogP: 6.27
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide (CID 98270197) is 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1C.

What is the InChIKey of 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is MHEGWZIVQWGGHK-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H24ClFN4O2S/c1-16-6-11-22(12-17(16)2)31-26(35)15-25-27(36)32-28(37-25)34-24(19-4-3-5-20(29)13-19)14-23(33-34)18-7-9-21(30)10-8-18/h3-13,24-25H,14-15H2,1-2H3,(H,31,35)/t24-,25+/m0/s1.

What are the key properties of 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide?

2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 535.04 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 98270197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).