5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C17H18N2O3S — CID 4885817

About 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 4885817) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• PubChem CID: 4885817
• Molecular Formula: C17H18N2O3S
• Molecular Weight: 330.41 g/mol
• Exact Mass: 330.10
• IUPAC Name: 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• SMILES: CC1Cc2cc(C=C3SC(N4CCOCC4)=NC3=O)ccc2O1
• InChI: InChI=1S/C17H18N2O3S/c1-11-8-13-9-12(2-3-14(13)22-11)10-15-16(20)18-17(23-15)19-4-6-21-7-5-19/h2-3,9-11H,4-8H2,1H3
• InChIKey: LEFDFUUXVVNGRB-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.41
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The IUPAC name of 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 4885817) is 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

What is the SMILES notation for 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The canonical SMILES for 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is CC1Cc2cc(C=C3SC(N4CCOCC4)=NC3=O)ccc2O1.

What is the InChIKey of 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The InChIKey is LEFDFUUXVVNGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-8-13-9-12(2-3-14(13)22-11)10-15-16(20)18-17(23-15)19-4-6-21-7-5-19/h2-3,9-11H,4-8H2,1H3.

What are the key properties of 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 330.41 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 4885817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).