2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C28H15N5O2S — CID 168735922

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

2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735922) has the molecular formula C28H15N5O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735922
• Molecular Formula: C28H15N5O2S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.09
• IUPAC Name: 2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3sc(-c4ccccc4)nc3n2-c2cncnc2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C28H15N5O2S/c34-24-20-10-17-8-4-5-9-18(17)11-21(20)25(35)22(24)12-23-31-28-26(33(23)19-13-29-15-30-14-19)32-27(36-28)16-6-2-1-3-7-16/h1-15H
• InChIKey: VHHXXZMBBXRPNR-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 90.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735922) is 2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccccc4)nc3n2-c2cncnc2)C(=O)c2cc3ccccc3cc21.

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

The InChIKey is VHHXXZMBBXRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N5O2S/c34-24-20-10-17-8-4-5-9-18(17)11-21(20)25(35)22(24)12-23-31-28-26(33(23)19-13-29-15-30-14-19)32-27(36-28)16-6-2-1-3-7-16/h1-15H.

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

2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 485.53 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).