(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C25H20N4OS — CID 1388711

About (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1388711) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 1388711
• Molecular Formula: C25H20N4OS
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.14
• IUPAC Name: (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3ccccc3)c2C)\C(=O)N=C2SC=C(c3ccccc3)N2\1
• InChI: InChI=1S/C25H20N4OS/c1-16-13-19(17(2)28(16)20-11-7-4-8-12-20)14-21-23(26)29-22(18-9-5-3-6-10-18)15-31-25(29)27-24(21)30/h3-15,26H,1-2H3/b21-14-,26-23+
• InChIKey: PRJNSIPLRBVJID-USXILQPXSA-N
• XLogP: 5.40
• TPSA: 61.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 1388711) is (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3ccccc3)c2C)\C(=O)N=C2SC=C(c3ccccc3)N2\1.

What is the InChIKey of (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is PRJNSIPLRBVJID-USXILQPXSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-16-13-19(17(2)28(16)20-11-7-4-8-12-20)14-21-23(26)29-22(18-9-5-3-6-10-18)15-31-25(29)27-24(21)30/h3-15,26H,1-2H3/b21-14-,26-23+.

What are the key properties of (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 424.53 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1388711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).