2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C31H19N3O2S — CID 168735631

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

2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735631) has the molecular formula C31H19N3O2S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735631
• Molecular Formula: C31H19N3O2S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.12
• IUPAC Name: 2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c(-c2ccc(-c3ccccc3)cc2)nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21
• InChI: InChI=1S/C31H19N3O2S/c1-34-29(20-13-11-19(12-14-20)18-7-3-2-4-8-18)33-31-30(34)32-26(37-31)17-25-27(35)23-15-21-9-5-6-10-22(21)16-24(23)28(25)36/h2-17H,1H3
• InChIKey: OALSIEPSYQTCFR-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 64.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	6.98
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-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735631) is 2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccc(-c3ccccc3)cc2)nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21.

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

The InChIKey is OALSIEPSYQTCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O2S/c1-34-29(20-13-11-19(12-14-20)18-7-3-2-4-8-18)33-31-30(34)32-26(37-31)17-25-27(35)23-15-21-9-5-6-10-22(21)16-24(23)28(25)36/h2-17H,1H3.

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

2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 497.58 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).