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

C17H18N2O3S — CID 4885817

IUPAC5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCC1Cc2cc(C=C3SC(N4CCOCC4)=NC3=O)ccc2O1
InChIInChI=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
InChIKeyLEFDFUUXVVNGRB-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.31
Rot. Bonds1

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 Name5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID4885817
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCC1Cc2cc(C=C3SC(N4CCOCC4)=NC3=O)ccc2O1
InChIInChI=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
InChIKeyLEFDFUUXVVNGRB-UHFFFAOYSA-N
XLogP2.31
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).