(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

C23H23N3O2S — CID 130377551

IUPAC(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESC/C(=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1ccnc(C)c1
InChIInChI=1S/C23H23N3O2S/c1-15-13-17(7-10-24-15)16(2)20-21(27)25-22(29-20)26-11-8-23(9-12-26)19-6-4-3-5-18(19)14-28-23/h3-7,10,13H,8-9,11-12,14H2,1-2H3/b20-16-
InChIKeyAIVBNIDTMXZETR-SILNSSARSA-N
MW405.52 g/mol
LogP4.27
Rot. Bonds1

About (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (PubChem CID 130377551) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
PubChem CID130377551
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESC/C(=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1ccnc(C)c1
InChIInChI=1S/C23H23N3O2S/c1-15-13-17(7-10-24-15)16(2)20-21(27)25-22(29-20)26-11-8-23(9-12-26)19-6-4-3-5-18(19)14-28-23/h3-7,10,13H,8-9,11-12,14H2,1-2H3/b20-16-
InChIKeyAIVBNIDTMXZETR-SILNSSARSA-N
XLogP4.27
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.27
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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Related Compounds

(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-(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-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377542
(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
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
(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377549
1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57470420
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 10046387
2'-(6-methylspiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)spiro[1,3-dihydroindene-2,5'-1,3-oxazole]-4'-one
CID 118181798
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The IUPAC name of (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) is (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is C/C(=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1ccnc(C)c1.
What is the InChIKey of (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The InChIKey is AIVBNIDTMXZETR-SILNSSARSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15-13-17(7-10-24-15)16(2)20-21(27)25-22(29-20)26-11-8-23(9-12-26)19-6-4-3-5-18(19)14-28-23/h3-7,10,13H,8-9,11-12,14H2,1-2H3/b20-16-.
What are the key properties of (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one has a molecular weight of 405.52 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is sourced from PubChem (CID 130377551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).