2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C22H10N2O3S2 — CID 168735628

About 2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735628) has the molecular formula C22H10N2O3S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735628
• Molecular Formula: C22H10N2O3S2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.01
• IUPAC Name: 2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3sc(-c4nccs4)cc3o2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C22H10N2O3S2/c25-19-13-7-11-3-1-2-4-12(11)8-14(13)20(26)15(19)9-18-24-21-16(27-18)10-17(29-21)22-23-5-6-28-22/h1-10H
• InChIKey: IEELHIODTXXUOA-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 73.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	5.63
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-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735628) is 2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4nccs4)cc3o2)C(=O)c2cc3ccccc3cc21.

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

The InChIKey is IEELHIODTXXUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N2O3S2/c25-19-13-7-11-3-1-2-4-12(11)8-14(13)20(26)15(19)9-18-24-21-16(27-18)10-17(29-21)22-23-5-6-28-22/h1-10H.

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

2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 414.47 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-thiazol-2-yl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).