1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C24H23ClN4OS2 — CID 3411067

About 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 3411067) has the molecular formula C24H23ClN4OS2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 3411067
• Molecular Formula: C24H23ClN4OS2
• Molecular Weight: 483.06 g/mol
• Exact Mass: 482.10
• IUPAC Name: 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4Cl)c3C)s2)cc1
• InChI: InChI=1S/C24H23ClN4OS2/c1-15-8-10-19(11-9-15)26-23-27-28-24(32-23)31-14-22(30)20-12-16(2)29(17(20)3)13-18-6-4-5-7-21(18)25/h4-12H,13-14H2,1-3H3,(H,26,27)
• InChIKey: KWMGZDNGWRIJGU-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 3411067) is 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4Cl)c3C)s2)cc1.

What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is KWMGZDNGWRIJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS2/c1-15-8-10-19(11-9-15)26-23-27-28-24(32-23)31-14-22(30)20-12-16(2)29(17(20)3)13-18-6-4-5-7-21(18)25/h4-12H,13-14H2,1-3H3,(H,26,27).

What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 483.06 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 3411067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).