5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H21N5O5S — CID 4894223

About 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4894223) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4894223
• Molecular Formula: C23H21N5O5S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.13
• IUPAC Name: 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2coc3cc(OC)ccc3c2=O)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21
• InChI: InChI=1S/C23H21N5O5S/c1-32-14-5-6-15-17(10-14)33-12-13(20(15)30)9-16-21(24)28-23(25-22(16)31)34-18(26-28)11-19(29)27-7-3-2-4-8-27/h5-6,9-10,12,24H,2-4,7-8,11H2,1H3/b16-9?,24-21-
• InChIKey: UXYKSVAELIKVDR-ZAPFRZSISA-N
• XLogP: 2.82
• TPSA: 128.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4894223) is 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2coc3cc(OC)ccc3c2=O)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21.

What is the InChIKey of 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is UXYKSVAELIKVDR-ZAPFRZSISA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-32-14-5-6-15-17(10-14)33-12-13(20(15)30)9-16-21(24)28-23(25-22(16)31)34-18(26-28)11-19(29)27-7-3-2-4-8-27/h5-6,9-10,12,24H,2-4,7-8,11H2,1H3/b16-9?,24-21-.

What are the key properties of 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 479.52 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4894223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).