2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C24H21N3OS2 — CID 42524092

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42524092) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 42524092
• Molecular Formula: C24H21N3OS2
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.11
• IUPAC Name: 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: O=C(CSC1=NCCS1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C24H21N3OS2/c28-23(16-30-24-25-12-13-29-24)27-22(18-7-2-1-3-8-18)15-21(26-27)20-11-10-17-6-4-5-9-19(17)14-20/h1-11,14,22H,12-13,15-16H2/t22-/m0/s1
• InChIKey: CYBATTCXCYOWCP-QFIPXVFZSA-N
• XLogP: 5.35
• TPSA: 45.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 42524092) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSC1=NCCS1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1.

What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is CYBATTCXCYOWCP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N3OS2/c28-23(16-30-24-25-12-13-29-24)27-22(18-7-2-1-3-8-18)15-21(26-27)20-11-10-17-6-4-5-9-19(17)14-20/h1-11,14,22H,12-13,15-16H2/t22-/m0/s1.

What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 431.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42524092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).