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

C31H19N3O3S — CID 168736201

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

2-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736201) has the molecular formula C31H19N3O3S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736201
• Molecular Formula: C31H19N3O3S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: COc1ccc(-c2nc3c(nc(C=C4C(=O)c5cc6ccccc6cc5C4=O)n3-c3ccccc3)s2)cc1
• InChI: InChI=1S/C31H19N3O3S/c1-37-22-13-11-18(12-14-22)30-33-29-31(38-30)32-26(34(29)21-9-3-2-4-10-21)17-25-27(35)23-15-19-7-5-6-8-20(19)16-24(23)28(25)36/h2-17H,1H3
• InChIKey: CHRRWTSNWODBAK-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	6.77
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-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736201) is 2-[[2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is COc1ccc(-c2nc3c(nc(C=C4C(=O)c5cc6ccccc6cc5C4=O)n3-c3ccccc3)s2)cc1.

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

The InChIKey is CHRRWTSNWODBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O3S/c1-37-22-13-11-18(12-14-22)30-33-29-31(38-30)32-26(34(29)21-9-3-2-4-10-21)17-25-27(35)23-15-19-7-5-6-8-20(19)16-24(23)28(25)36/h2-17H,1H3.

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

2-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 513.58 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-methoxyphenyl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).