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

C24H12N2O3S — CID 168736092

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

2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736092) has the molecular formula C24H12N2O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736092
• Molecular Formula: C24H12N2O3S
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.06
• IUPAC Name: 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3sc(-c4ccccc4)nc3o2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C24H12N2O3S/c27-20-16-10-14-8-4-5-9-15(14)11-17(16)21(28)18(20)12-19-25-24-22(29-19)26-23(30-24)13-6-2-1-3-7-13/h1-12H
• InChIKey: XWSNFXADITWCIT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 73.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736092) is 2-[(5-phenyl-[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-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccccc4)nc3o2)C(=O)c2cc3ccccc3cc21.

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

The InChIKey is XWSNFXADITWCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O3S/c27-20-16-10-14-8-4-5-9-15(14)11-17(16)21(28)18(20)12-19-25-24-22(29-19)26-23(30-24)13-6-2-1-3-7-13/h1-12H.

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

2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 408.44 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).