1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

C16H11ClF3N5OS2 — CID 58154319

About 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58154319) has the molecular formula C16H11ClF3N5OS2 and a molecular weight of 445.88 g/mol. Its IUPAC name is 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• PubChem CID: 58154319
• Molecular Formula: C16H11ClF3N5OS2
• Molecular Weight: 445.88 g/mol
• Exact Mass: 445.00
• IUPAC Name: 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• SMILES: O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)CC(F)(F)F
• InChI: InChI=1S/C16H11ClF3N5OS2/c17-12-6-13(24-14-21-8-22-28-14)25-15(23-12)27-11-3-1-9(2-4-11)5-10(26)7-16(18,19)20/h1-4,6,8H,5,7H2,(H,21,22,23,24,25)
• InChIKey: RWNLJHPPBJHIFM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.88
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The IUPAC name of 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58154319) is 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

What is the SMILES notation for 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The canonical SMILES for 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)CC(F)(F)F.

What is the InChIKey of 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The InChIKey is RWNLJHPPBJHIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5OS2/c17-12-6-13(24-14-21-8-22-28-14)25-15(23-12)27-11-3-1-9(2-4-11)5-10(26)7-16(18,19)20/h1-4,6,8H,5,7H2,(H,21,22,23,24,25).

What are the key properties of 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 445.88 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58154319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).