6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H21ClN6O4S2 — CID 135482567

About 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135482567) has the molecular formula C23H21ClN6O4S2 and a molecular weight of 545.05 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 135482567
• Molecular Formula: C23H21ClN6O4S2
• Molecular Weight: 545.05 g/mol
• Exact Mass: 544.08
• IUPAC Name: 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: CCCc1nn2c(=O)c(C(c3cccc(Cl)c3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1
• InChI: InChI=1S/C23H21ClN6O4S2/c1-3-6-13-27-29-20(33)16(18(31)25-22(29)35-13)15(11-8-5-9-12(24)10-11)17-19(32)26-23-30(21(17)34)28-14(36-23)7-4-2/h5,8-10,15,31-32H,3-4,6-7H2,1-2H3
• InChIKey: OVWJALRHHUOWDJ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.05
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135482567) is 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1nn2c(=O)c(C(c3cccc(Cl)c3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1.

What is the InChIKey of 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is OVWJALRHHUOWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S2/c1-3-6-13-27-29-20(33)16(18(31)25-22(29)35-13)15(11-8-5-9-12(24)10-11)17-19(32)26-23-30(21(17)34)28-14(36-23)7-4-2/h5,8-10,15,31-32H,3-4,6-7H2,1-2H3.

What are the key properties of 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 545.05 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chlorophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135482567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).