5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C23H15N3OS — CID 1022161

About 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1022161) has the molecular formula C23H15N3OS and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 1022161
• Molecular Formula: C23H15N3OS
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.09
• IUPAC Name: 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cccc3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21
• InChI: InChI=1S/C23H15N3OS/c24-21-19(13-17-11-6-10-15-7-4-5-12-18(15)17)22(27)25-23-26(21)20(14-28-23)16-8-2-1-3-9-16/h1-14,24H/b19-13?,24-21+
• InChIKey: PCRDVKPXYWDLNN-ZKSLYCBFSA-N
• XLogP: 5.14
• TPSA: 56.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 1022161) is 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccc3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21.

What is the InChIKey of 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is PCRDVKPXYWDLNN-ZKSLYCBFSA-N. The full InChI is InChI=1S/C23H15N3OS/c24-21-19(13-17-11-6-10-15-7-4-5-12-18(15)17)22(27)25-23-26(21)20(14-28-23)16-8-2-1-3-9-16/h1-14,24H/b19-13?,24-21+.

What are the key properties of 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 381.46 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1022161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).