1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C22H18ClN3O3S — CID 121335350

IUPAC1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESC/C(=C1\SC(N2CCC3(CC2)OC(=O)c2ccccc23)=NC1=O)c1ccc(Cl)nc1
InChIInChI=1S/C22H18ClN3O3S/c1-13(14-6-7-17(23)24-12-14)18-19(27)25-21(30-18)26-10-8-22(9-11-26)16-5-3-2-4-15(16)20(28)29-22/h2-7,12H,8-11H2,1H3/b18-13+
InChIKeyNWQBKLGQBHDGET-QGOAFFKASA-N
MW439.92 g/mol
LogP4.26
Rot. Bonds1

About 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 121335350) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID121335350
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESC/C(=C1\SC(N2CCC3(CC2)OC(=O)c2ccccc23)=NC1=O)c1ccc(Cl)nc1
InChIInChI=1S/C22H18ClN3O3S/c1-13(14-6-7-17(23)24-12-14)18-19(27)25-21(30-18)26-10-8-22(9-11-26)16-5-3-2-4-15(16)20(28)29-22/h2-7,12H,8-11H2,1H3/b18-13+
InChIKeyNWQBKLGQBHDGET-QGOAFFKASA-N
XLogP4.26
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377551
(5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 121335329
(5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377537
(5Z)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377561
(5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 121335401
(5Z)-5-[1-(4-fluorophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850682
(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850685
(5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377542
1'-[4-(2-methoxyethoxy)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618202
1'-(6-chloro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 22325336
1'-(1-methylpiperidine-4-carbonyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618206
1'-[1-(4-chlorophenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662217

Frequently Asked Questions

What is the IUPAC name of 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 121335350) is 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one is C/C(=C1\SC(N2CCC3(CC2)OC(=O)c2ccccc23)=NC1=O)c1ccc(Cl)nc1.
What is the InChIKey of 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is NWQBKLGQBHDGET-QGOAFFKASA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-13(14-6-7-17(23)24-12-14)18-19(27)25-21(30-18)26-10-8-22(9-11-26)16-5-3-2-4-15(16)20(28)29-22/h2-7,12H,8-11H2,1H3/b18-13+.
What are the key properties of 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 439.92 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 121335350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).