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

C16H17ClN3OS+ — CID 4290762

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

5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 4290762) has the molecular formula C16H17ClN3OS+ and a molecular weight of 334.85 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 4290762
• Molecular Formula: C16H17ClN3OS+
• Molecular Weight: 334.85 g/mol
• Exact Mass: 334.08
• IUPAC Name: 5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: C[NH+]1CCc2c(sc3c2C(=O)NC(c2ccccc2Cl)N3)C1
• InChI: InChI=1S/C16H16ClN3OS/c1-20-7-6-10-12(8-20)22-16-13(10)15(21)18-14(19-16)9-4-2-3-5-11(9)17/h2-5,14,19H,6-8H2,1H3,(H,18,21)/p+1
• InChIKey: ISELMGWQOXTIJY-UHFFFAOYSA-O
• XLogP: 1.83
• TPSA: 45.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.85
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 4290762) is 5-(2-chlorophenyl)-11-methyl-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 5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for 5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is C[NH+]1CCc2c(sc3c2C(=O)NC(c2ccccc2Cl)N3)C1.

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

The InChIKey is ISELMGWQOXTIJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN3OS/c1-20-7-6-10-12(8-20)22-16-13(10)15(21)18-14(19-16)9-4-2-3-5-11(9)17/h2-5,14,19H,6-8H2,1H3,(H,18,21)/p+1.

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

5-(2-chlorophenyl)-11-methyl-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 334.85 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-11-methyl-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 4290762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).