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

C29H27ClN4O3S — CID 98270822

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

2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 98270822) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 98270822
• Molecular Formula: C29H27ClN4O3S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(C)c3)=NC2=O)cc1
• InChI: InChI=1S/C29H27ClN4O3S/c1-3-37-23-13-11-22(12-14-23)31-27(35)17-26-28(36)32-29(38-26)34-25(20-6-4-5-18(2)15-20)16-24(33-34)19-7-9-21(30)10-8-19/h4-15,25-26H,3,16-17H2,1-2H3,(H,31,35)/t25-,26+/m1/s1
• InChIKey: YXMOOYHEBCYXTQ-FTJBHMTQSA-N
• XLogP: 6.23
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide (CID 98270822) is 2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(C)c3)=NC2=O)cc1.

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

The InChIKey is YXMOOYHEBCYXTQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-3-37-23-13-11-22(12-14-23)31-27(35)17-26-28(36)32-29(38-26)34-25(20-6-4-5-18(2)15-20)16-24(33-34)19-7-9-21(30)10-8-19/h4-15,25-26H,3,16-17H2,1-2H3,(H,31,35)/t25-,26+/m1/s1.

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

2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 547.08 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98270822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).