2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C28H23N3O2S — CID 129442050

About 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 129442050) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 129442050
• Molecular Formula: C28H23N3O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.15
• IUPAC Name: 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: C[C@H](COc1ccccc1)Cn1cc(C=c2sc3nc4ccccc4n3c2=O)c2ccccc21
• InChI: InChI=1S/C28H23N3O2S/c1-19(18-33-21-9-3-2-4-10-21)16-30-17-20(22-11-5-7-13-24(22)30)15-26-27(32)31-25-14-8-6-12-23(25)29-28(31)34-26/h2-15,17,19H,16,18H2,1H3/t19-/m0/s1
• InChIKey: DKQQQAGETHSKNA-IBGZPJMESA-N
• XLogP: 5.13
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 129442050) is 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is C[C@H](COc1ccccc1)Cn1cc(C=c2sc3nc4ccccc4n3c2=O)c2ccccc21.

What is the InChIKey of 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is DKQQQAGETHSKNA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-19(18-33-21-9-3-2-4-10-21)16-30-17-20(22-11-5-7-13-24(22)30)15-26-27(32)31-25-14-8-6-12-23(25)29-28(31)34-26/h2-15,17,19H,16,18H2,1H3/t19-/m0/s1.

What are the key properties of 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 465.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 129442050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).