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

C16H18N3O3S+ — CID 6984053

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

(5S)-5-(2,4-dihydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 6984053) has the molecular formula C16H18N3O3S+ and a molecular weight of 332.41 g/mol. Its IUPAC name is (5S)-5-(2,4-dihydroxyphenyl)-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: (5S)-5-(2,4-dihydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 6984053
• Molecular Formula: C16H18N3O3S+
• Molecular Weight: 332.41 g/mol
• Exact Mass: 332.11
• IUPAC Name: (5S)-5-(2,4-dihydroxyphenyl)-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)N[C@H](c2ccc(O)cc2O)N3)C1
• InChI: InChI=1S/C16H17N3O3S/c1-19-5-4-10-12(7-19)23-16-13(10)15(22)17-14(18-16)9-3-2-8(20)6-11(9)21/h2-3,6,14,18,20-21H,4-5,7H2,1H3,(H,17,22)/p+1/t14-/m0/s1
• InChIKey: PTLNTCXVHDDESR-AWEZNQCLSA-O
• XLogP: 0.58
• TPSA: 86.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.41
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,4-dihydroxyphenyl)-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 (5S)-5-(2,4-dihydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 6984053) is (5S)-5-(2,4-dihydroxyphenyl)-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 (5S)-5-(2,4-dihydroxyphenyl)-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 (5S)-5-(2,4-dihydroxyphenyl)-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)N[C@H](c2ccc(O)cc2O)N3)C1.

What is the InChIKey of (5S)-5-(2,4-dihydroxyphenyl)-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 PTLNTCXVHDDESR-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H17N3O3S/c1-19-5-4-10-12(7-19)23-16-13(10)15(22)17-14(18-16)9-3-2-8(20)6-11(9)21/h2-3,6,14,18,20-21H,4-5,7H2,1H3,(H,17,22)/p+1/t14-/m0/s1.

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

(5S)-5-(2,4-dihydroxyphenyl)-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 332.41 g/mol, XLogP of 0.58, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2,4-dihydroxyphenyl)-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 6984053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).