(5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C22H21ClN3OS+ — CID 7270785

About (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7270785) has the molecular formula C22H21ClN3OS+ and a molecular weight of 410.95 g/mol. Its IUPAC name is (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7270785
• Molecular Formula: C22H21ClN3OS+
• Molecular Weight: 410.95 g/mol
• Exact Mass: 410.11
• IUPAC Name: (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: O=C1N[C@H](c2ccccc2Cl)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3
• InChI: InChI=1S/C22H20ClN3OS/c23-17-9-5-4-8-15(17)20-24-21(27)19-16-10-11-26(12-14-6-2-1-3-7-14)13-18(16)28-22(19)25-20/h1-9,20,25H,10-13H2,(H,24,27)/p+1/t20-/m0/s1
• InChIKey: CUQFOSGSPVKUHZ-FQEVSTJZSA-O
• XLogP: 3.40
• TPSA: 45.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.95
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7270785) is (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is O=C1N[C@H](c2ccccc2Cl)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3.

What is the InChIKey of (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is CUQFOSGSPVKUHZ-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H20ClN3OS/c23-17-9-5-4-8-15(17)20-24-21(27)19-16-10-11-26(12-14-6-2-1-3-7-14)13-18(16)28-22(19)25-20/h1-9,20,25H,10-13H2,(H,24,27)/p+1/t20-/m0/s1.

What are the key properties of (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 410.95 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7270785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).