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

C29H27ClN4O4S — CID 98189734

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

2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 98189734) has the molecular formula C29H27ClN4O4S and a molecular weight of 563.08 g/mol. Its IUPAC name is 2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 98189734
• Molecular Formula: C29H27ClN4O4S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.14
• IUPAC Name: 2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-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(OC)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1
• InChI: InChI=1S/C29H27ClN4O4S/c1-3-38-23-13-9-21(10-14-23)31-27(35)17-26-28(36)32-29(39-26)34-25(19-5-4-6-20(30)15-19)16-24(33-34)18-7-11-22(37-2)12-8-18/h4-15,25-26H,3,16-17H2,1-2H3,(H,31,35)/t25-,26+/m1/s1
• InChIKey: VPYJETUFFLWKMW-FTJBHMTQSA-N
• XLogP: 5.93
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide (CID 98189734) is 2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-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)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-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(OC)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1.

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

The InChIKey is VPYJETUFFLWKMW-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H27ClN4O4S/c1-3-38-23-13-9-21(10-14-23)31-27(35)17-26-28(36)32-29(39-26)34-25(19-5-4-6-20(30)15-19)16-24(33-34)18-7-11-22(37-2)12-8-18/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)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide?

2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 563.08 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98189734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).