(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C24H21F3N4O2S2 — CID 2102711

About (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 2102711) has the molecular formula C24H21F3N4O2S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
• PubChem CID: 2102711
• Molecular Formula: C24H21F3N4O2S2
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.11
• IUPAC Name: (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
• SMILES: Cc1cc(C(=O)[C@H](C)Sc2nnc(Nc3ccccc3F)s2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C24H21F3N4O2S2/c1-13-12-18(14(2)31(13)16-8-10-17(11-9-16)33-22(26)27)21(32)15(3)34-24-30-29-23(35-24)28-20-7-5-4-6-19(20)25/h4-12,15,22H,1-3H3,(H,28,29)/t15-/m0/s1
• InChIKey: KTYFFIXRPHQCEA-HNNXBMFYSA-N
• XLogP: 6.79
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The IUPAC name of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 2102711) is (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

What is the SMILES notation for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The canonical SMILES for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is Cc1cc(C(=O)[C@H](C)Sc2nnc(Nc3ccccc3F)s2)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The InChIKey is KTYFFIXRPHQCEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S2/c1-13-12-18(14(2)31(13)16-8-10-17(11-9-16)33-22(26)27)21(32)15(3)34-24-30-29-23(35-24)28-20-7-5-4-6-19(20)25/h4-12,15,22H,1-3H3,(H,28,29)/t15-/m0/s1.

What are the key properties of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 518.59 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 2102711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).