2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C26H12N2O4S — CID 168735660

About 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735660) has the molecular formula C26H12N2O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735660
• Molecular Formula: C26H12N2O4S
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.05
• IUPAC Name: 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3sc(-c4cc5ccccc5o4)nc3o2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C26H12N2O4S/c29-22-16-9-13-5-1-2-6-14(13)10-17(16)23(30)18(22)12-21-27-26-24(32-21)28-25(33-26)20-11-15-7-3-4-8-19(15)31-20/h1-12H
• InChIKey: NOTHQSVRBILMMU-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 86.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735660) is 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4cc5ccccc5o4)nc3o2)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is NOTHQSVRBILMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N2O4S/c29-22-16-9-13-5-1-2-6-14(13)10-17(16)23(30)18(22)12-21-27-26-24(32-21)28-25(33-26)20-11-15-7-3-4-8-19(15)31-20/h1-12H.

What are the key properties of 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 448.46 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzofuran-2-yl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).