4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide

C27H23N3O3S — CID 5138939

About 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide

4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide (PubChem CID 5138939) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide.

Molecular Properties

• Compound Name: 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide
• PubChem CID: 5138939
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide
• SMILES: CC(C=NNC(=O)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1)c1ccccc1
• InChI: InChI=1S/C27H23N3O3S/c1-19(21-7-3-2-4-8-21)17-28-29-27(31)23-15-13-20(14-16-23)18-30-24-11-5-9-22-10-6-12-25(26(22)24)34(30,32)33/h2-17,19H,18H2,1H3,(H,29,31)
• InChIKey: VFRYNDGIUVMCLO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide?

The IUPAC name of 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide (CID 5138939) is 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide.

What is the SMILES notation for 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide?

The canonical SMILES for 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide is CC(C=NNC(=O)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1)c1ccccc1.

What is the InChIKey of 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide?

The InChIKey is VFRYNDGIUVMCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-19(21-7-3-2-4-8-21)17-28-29-27(31)23-15-13-20(14-16-23)18-30-24-11-5-9-22-10-6-12-25(26(22)24)34(30,32)33/h2-17,19H,18H2,1H3,(H,29,31).

What are the key properties of 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide?

4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide has a molecular weight of 469.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-(2-phenylpropylideneamino)benzamide is sourced from PubChem (CID 5138939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).