2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione

C25H13NOS3 — CID 168735773

About 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione

2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione (PubChem CID 168735773) has the molecular formula C25H13NOS3 and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione.

Molecular Properties

• Compound Name: 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
• PubChem CID: 168735773
• Molecular Formula: C25H13NOS3
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.02
• IUPAC Name: 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
• SMILES: S=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=S)c2cc3ccccc3cc21
• InChI: InChI=1S/C25H13NOS3/c28-23-17-10-15-8-4-5-9-16(15)11-18(17)24(29)19(23)12-22-26-25-20(27-22)13-21(30-25)14-6-2-1-3-7-14/h1-13H
• InChIKey: IOGVNWGOQQWULH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 26.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione (CID 168735773) is 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione.

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

The canonical SMILES for 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione is S=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=S)c2cc3ccccc3cc21.

What is the InChIKey of 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione?

The InChIKey is IOGVNWGOQQWULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13NOS3/c28-23-17-10-15-8-4-5-9-16(15)11-18(17)24(29)19(23)12-22-26-25-20(27-22)13-21(30-25)14-6-2-1-3-7-14/h1-13H.

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

2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione has a molecular weight of 439.59 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione is sourced from PubChem (CID 168735773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).