7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H12ClN5O2S2 — CID 23613657

About 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 23613657) has the molecular formula C16H12ClN5O2S2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 23613657
• Molecular Formula: C16H12ClN5O2S2
• Molecular Weight: 405.89 g/mol
• Exact Mass: 405.01
• IUPAC Name: 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: CCc1nn2c(=O)cc(CSc3nnc(-c4ccccc4Cl)o3)nc2s1
• InChI: InChI=1S/C16H12ClN5O2S2/c1-2-12-21-22-13(23)7-9(18-15(22)26-12)8-25-16-20-19-14(24-16)10-5-3-4-6-11(10)17/h3-7H,2,8H2,1H3
• InChIKey: UKUGURJKGHGOIA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 86.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.89
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 23613657) is 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3nnc(-c4ccccc4Cl)o3)nc2s1.

What is the InChIKey of 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is UKUGURJKGHGOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2S2/c1-2-12-21-22-13(23)7-9(18-15(22)26-12)8-25-16-20-19-14(24-16)10-5-3-4-6-11(10)17/h3-7H,2,8H2,1H3.

What are the key properties of 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 405.89 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 23613657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).