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

C25H14ClN3O2S — CID 168735407

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

2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735407) has the molecular formula C25H14ClN3O2S and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735407
• Molecular Formula: C25H14ClN3O2S
• Molecular Weight: 455.93 g/mol
• Exact Mass: 455.05
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c(-c2ccc(Cl)cc2)nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21
• InChI: InChI=1S/C25H14ClN3O2S/c1-29-23(13-6-8-16(26)9-7-13)28-25-24(29)27-20(32-25)12-19-21(30)17-10-14-4-2-3-5-15(14)11-18(17)22(19)31/h2-12H,1H3
• InChIKey: ATIUERIGRGAQJX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 64.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.93
LogP ≤ 5	5.97
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-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735407) is 2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

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

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

The InChIKey is ATIUERIGRGAQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClN3O2S/c1-29-23(13-6-8-16(26)9-7-13)28-25-24(29)27-20(32-25)12-19-21(30)17-10-14-4-2-3-5-15(14)11-18(17)22(19)31/h2-12H,1H3.

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

2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 455.93 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).