6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C25H13Br2N3O2S — CID 168735859

About 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735859) has the molecular formula C25H13Br2N3O2S and a molecular weight of 579.27 g/mol. Its IUPAC name is 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735859
• Molecular Formula: C25H13Br2N3O2S
• Molecular Weight: 579.27 g/mol
• Exact Mass: 576.91
• IUPAC Name: 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c(-c2ccccc2)nc2sc(C=C3C(=O)c4cc5cc(Br)c(Br)cc5cc4C3=O)nc21
• InChI: InChI=1S/C25H13Br2N3O2S/c1-30-23(12-5-3-2-4-6-12)29-25-24(30)28-20(33-25)11-17-21(31)15-7-13-9-18(26)19(27)10-14(13)8-16(15)22(17)32/h2-11H,1H3
• InChIKey: MVUIQEPZUVICSE-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 64.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.27
LogP ≤ 5	6.84
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 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735859) is 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccccc2)nc2sc(C=C3C(=O)c4cc5cc(Br)c(Br)cc5cc4C3=O)nc21.

What is the InChIKey of 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is MVUIQEPZUVICSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Br2N3O2S/c1-30-23(12-5-3-2-4-6-12)29-25-24(30)28-20(33-25)11-17-21(31)15-7-13-9-18(26)19(27)10-14(13)8-16(15)22(17)32/h2-11H,1H3.

What are the key properties of 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 579.27 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).