(2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one

C32H19N3O2S — CID 170174558

About (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one

(2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one (PubChem CID 170174558) has the molecular formula C32H19N3O2S and a molecular weight of 509.59 g/mol. Its IUPAC name is (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one
• PubChem CID: 170174558
• Molecular Formula: C32H19N3O2S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.12
• IUPAC Name: (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one
• SMILES: O=C1/C(=C\c2nc3oc(-c4cc5ccccc5s4)nc3n2-c2ccccc2)Cc2cc3ccccc3cc21
• InChI: InChI=1S/C32H19N3O2S/c36-29-23(15-22-14-19-8-4-5-9-20(19)16-25(22)29)18-28-33-32-30(35(28)24-11-2-1-3-12-24)34-31(37-32)27-17-21-10-6-7-13-26(21)38-27/h1-14,16-18H,15H2/b23-18-
• InChIKey: BICPTIDAHQDAKC-NKFKGCMQSA-N
• XLogP: 7.87
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?

The IUPAC name of (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one (CID 170174558) is (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one.

What is the SMILES notation for (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?

The canonical SMILES for (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one is O=C1/C(=C\c2nc3oc(-c4cc5ccccc5s4)nc3n2-c2ccccc2)Cc2cc3ccccc3cc21.

What is the InChIKey of (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?

The InChIKey is BICPTIDAHQDAKC-NKFKGCMQSA-N. The full InChI is InChI=1S/C32H19N3O2S/c36-29-23(15-22-14-19-8-4-5-9-20(19)16-25(22)29)18-28-33-32-30(35(28)24-11-2-1-3-12-24)34-31(37-32)27-17-21-10-6-7-13-26(21)38-27/h1-14,16-18H,15H2/b23-18-.

What are the key properties of (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?

(2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one has a molecular weight of 509.59 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one is sourced from PubChem (CID 170174558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).