N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C22H20ClN5OS2 — CID 46693246

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 46693246) has the molecular formula C22H20ClN5OS2 and a molecular weight of 470.02 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 46693246
• Molecular Formula: C22H20ClN5OS2
• Molecular Weight: 470.02 g/mol
• Exact Mass: 469.08
• IUPAC Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1
• InChI: InChI=1S/C22H20ClN5OS2/c1-14-5-7-16(8-6-14)20-26-27-22(30)28(20)10-9-19(29)25-21-24-13-18(31-21)12-15-3-2-4-17(23)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,27,30)(H,24,25,29)
• InChIKey: ZSMSSVCGNNVOPZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.02
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 46693246) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1.

What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is ZSMSSVCGNNVOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS2/c1-14-5-7-16(8-6-14)20-26-27-22(30)28(20)10-9-19(29)25-21-24-13-18(31-21)12-15-3-2-4-17(23)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,27,30)(H,24,25,29).

What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 470.02 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46693246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).