2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C34H19N3O2S — CID 168736031

About 2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736031) has the molecular formula C34H19N3O2S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736031
• Molecular Formula: C34H19N3O2S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.12
• IUPAC Name: 2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3sc(-c4ccc5ccccc5c4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C34H19N3O2S/c38-30-26-17-22-10-6-7-11-23(22)18-27(26)31(39)28(30)19-29-35-34-32(37(29)25-12-2-1-3-13-25)36-33(40-34)24-15-14-20-8-4-5-9-21(20)16-24/h1-19H
• InChIKey: WNOCXFIULYKRTR-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 64.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	7.92
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-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736031) is 2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccc5ccccc5c4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.

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

The InChIKey is WNOCXFIULYKRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3O2S/c38-30-26-17-22-10-6-7-11-23(22)18-27(26)31(39)28(30)19-29-35-34-32(37(29)25-12-2-1-3-13-25)36-33(40-34)24-15-14-20-8-4-5-9-21(20)16-24/h1-19H.

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

2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 533.61 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).