2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C20H24N4O2S2 — CID 2090514

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2090514) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 2090514
• Molecular Formula: C20H24N4O2S2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.13
• IUPAC Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c1C
• InChI: InChI=1S/C20H24N4O2S2/c1-13-10-17(15(3)24(13)14(2)11-26-4)18(25)12-27-20-23-22-19(28-20)21-16-8-6-5-7-9-16/h5-10,14H,11-12H2,1-4H3,(H,21,22)/t14-/m0/s1
• InChIKey: ICWXBCSUYQWNGN-AWEZNQCLSA-N
• XLogP: 4.88
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2090514) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c1C.

What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is ICWXBCSUYQWNGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-13-10-17(15(3)24(13)14(2)11-26-4)18(25)12-27-20-23-22-19(28-20)21-16-8-6-5-7-9-16/h5-10,14H,11-12H2,1-4H3,(H,21,22)/t14-/m0/s1.

What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 416.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2090514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).