(7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

C21H20ClN3O2S — CID 51689157

About (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

(7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (PubChem CID 51689157) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
• PubChem CID: 51689157
• Molecular Formula: C21H20ClN3O2S
• Molecular Weight: 413.93 g/mol
• Exact Mass: 413.10
• IUPAC Name: (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
• SMILES: CCNc1nc2c(s1)[C@H](c1cccc(OCc3ccccc3Cl)c1)CC(=O)N2
• InChI: InChI=1S/C21H20ClN3O2S/c1-2-23-21-25-20-19(28-21)16(11-18(26)24-20)13-7-5-8-15(10-13)27-12-14-6-3-4-9-17(14)22/h3-10,16H,2,11-12H2,1H3,(H,23,25)(H,24,26)/t16-/m0/s1
• InChIKey: HUPFOYPGLOSXPB-INIZCTEOSA-N
• XLogP: 5.28
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?

The IUPAC name of (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (CID 51689157) is (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.

What is the SMILES notation for (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?

The canonical SMILES for (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is CCNc1nc2c(s1)[C@H](c1cccc(OCc3ccccc3Cl)c1)CC(=O)N2.

What is the InChIKey of (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?

The InChIKey is HUPFOYPGLOSXPB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-2-23-21-25-20-19(28-21)16(11-18(26)24-20)13-7-5-8-15(10-13)27-12-14-6-3-4-9-17(14)22/h3-10,16H,2,11-12H2,1H3,(H,23,25)(H,24,26)/t16-/m0/s1.

What are the key properties of (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?

(7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one has a molecular weight of 413.93 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 51689157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).