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

C21H21N5OS2 — CID 41440587

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

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 41440587) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 41440587
• Molecular Formula: C21H21N5OS2
• Molecular Weight: 423.57 g/mol
• Exact Mass: 423.12
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2nc3ccccc3s2)c1
• InChI: InChI=1S/C21H21N5OS2/c1-14-6-5-7-15(12-14)20-23-24-21(28)26(20)11-10-19(27)25(2)13-18-22-16-8-3-4-9-17(16)29-18/h3-9,12H,10-11,13H2,1-2H3,(H,24,28)
• InChIKey: RGDZLNFDWOGIAB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 41440587) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2nc3ccccc3s2)c1.

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

The InChIKey is RGDZLNFDWOGIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-14-6-5-7-15(12-14)20-23-24-21(28)26(20)11-10-19(27)25(2)13-18-22-16-8-3-4-9-17(16)29-18/h3-9,12H,10-11,13H2,1-2H3,(H,24,28).

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

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 423.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 41440587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).