2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide

C22H19ClN4O2S2 — CID 46336354

About 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide

2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46336354) has the molecular formula C22H19ClN4O2S2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 46336354
• Molecular Formula: C22H19ClN4O2S2
• Molecular Weight: 471.01 g/mol
• Exact Mass: 470.06
• IUPAC Name: 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
• SMILES: CC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3Cl)nc2s1
• InChI: InChI=1S/C22H19ClN4O2S2/c1-13(2)21-26-27-19(28)11-14(24-22(27)31-21)12-30-18-10-6-5-9-17(18)25-20(29)15-7-3-4-8-16(15)23/h3-11,13H,12H2,1-2H3,(H,25,29)
• InChIKey: QAAMMLMUDHPTBV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 76.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.01
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (CID 46336354) is 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is CC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3Cl)nc2s1.

What is the InChIKey of 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?

The InChIKey is QAAMMLMUDHPTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S2/c1-13(2)21-26-27-19(28)11-14(24-22(27)31-21)12-30-18-10-6-5-9-17(18)25-20(29)15-7-3-4-8-16(15)23/h3-11,13H,12H2,1-2H3,(H,25,29).

What are the key properties of 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?

2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 471.01 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46336354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).