2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C21H20N2OS2 — CID 56800121

About 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 56800121) has the molecular formula C21H20N2OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• PubChem CID: 56800121
• Molecular Formula: C21H20N2OS2
• Molecular Weight: 380.54 g/mol
• Exact Mass: 380.10
• IUPAC Name: 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• SMILES: Cc1[nH]c(=S)sc1CC(=O)N1CC=C(c2cccc3ccccc23)CC1
• InChI: InChI=1S/C21H20N2OS2/c1-14-19(26-21(25)22-14)13-20(24)23-11-9-16(10-12-23)18-8-4-6-15-5-2-3-7-17(15)18/h2-9H,10-13H2,1H3,(H,22,25)
• InChIKey: OUTOYJUFZAPTLW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?

The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 56800121) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?

The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone is Cc1[nH]c(=S)sc1CC(=O)N1CC=C(c2cccc3ccccc23)CC1.

What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?

The InChIKey is OUTOYJUFZAPTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS2/c1-14-19(26-21(25)22-14)13-20(24)23-11-9-16(10-12-23)18-8-4-6-15-5-2-3-7-17(15)18/h2-9H,10-13H2,1H3,(H,22,25).

What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 380.54 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 56800121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).