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

C27H22ClFN4O2S — CID 92683228

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

2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 92683228) has the molecular formula C27H22ClFN4O2S and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 92683228
• Molecular Formula: C27H22ClFN4O2S
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1
• InChI: InChI=1S/C27H22ClFN4O2S/c1-16-2-12-21(13-3-16)30-25(34)15-24-26(35)31-27(36-24)33-23(18-4-8-19(28)9-5-18)14-22(32-33)17-6-10-20(29)11-7-17/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24-/m0/s1
• InChIKey: QLGBZFPCVVDHDX-ZEQRLZLVSA-N
• XLogP: 5.97
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide (CID 92683228) is 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1.

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

The InChIKey is QLGBZFPCVVDHDX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H22ClFN4O2S/c1-16-2-12-21(13-3-16)30-25(34)15-24-26(35)31-27(36-24)33-23(18-4-8-19(28)9-5-18)14-22(32-33)17-6-10-20(29)11-7-17/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24-/m0/s1.

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

2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 521.02 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 92683228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).