4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H22N6O2S2 — CID 2535416

About 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2535416) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 2535416
• Molecular Formula: C21H22N6O2S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.12
• IUPAC Name: 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C21H22N6O2S2/c1-12-10-16(17(28)11-30-21-24-23-20(22)31-21)13(2)26(12)18-14(3)25(4)27(19(18)29)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3,(H2,22,23)
• InChIKey: NYFGLFNQBABEDX-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 100.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2535416) is 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is NYFGLFNQBABEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-12-10-16(17(28)11-30-21-24-23-20(22)31-21)13(2)26(12)18-14(3)25(4)27(19(18)29)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3,(H2,22,23).

What are the key properties of 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 454.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2535416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).