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

C22H17ClN4O2S2 — CID 46336416

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

3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46336416) has the molecular formula C22H17ClN4O2S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 46336416
• Molecular Formula: C22H17ClN4O2S2
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.05
• IUPAC Name: 3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
• SMILES: O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(Cl)c1
• InChI: InChI=1S/C22H17ClN4O2S2/c23-15-5-3-4-14(10-15)20(29)25-17-6-1-2-7-18(17)30-12-16-11-19(28)27-22(24-16)31-21(26-27)13-8-9-13/h1-7,10-11,13H,8-9,12H2,(H,25,29)
• InChIKey: SHTPLFLHCQVISV-UHFFFAOYSA-N
• XLogP: 5.23
• 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	468.99
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (CID 46336416) is 3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is O=C(Nc1ccccc1SCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(Cl)c1.

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

The InChIKey is SHTPLFLHCQVISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S2/c23-15-5-3-4-14(10-15)20(29)25-17-6-1-2-7-18(17)30-12-16-11-19(28)27-22(24-16)31-21(26-27)13-8-9-13/h1-7,10-11,13H,8-9,12H2,(H,25,29).

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

3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 468.99 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46336416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).