(5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

C23H23N3O2S — CID 9485519

IUPAC(5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C23H23N3O2S/c1-25-22(28)20(15-17-9-4-2-5-10-17)29-23(25)24-19-12-8-11-18(16-19)21(27)26-13-6-3-7-14-26/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3/b20-15+,24-23+
InChIKeyWGQGNPQJESNTOC-WYPBWKFOSA-N
MW405.52 g/mol
LogP4.55
Rot. Bonds3

About (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 9485519) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID9485519
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C23H23N3O2S/c1-25-22(28)20(15-17-9-4-2-5-10-17)29-23(25)24-19-12-8-11-18(16-19)21(27)26-13-6-3-7-14-26/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3/b20-15+,24-23+
InChIKeyWGQGNPQJESNTOC-WYPBWKFOSA-N
XLogP4.55
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-hydroxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126173568
propan-2-yl 3-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485455
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126173685
3-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086
3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067609
3-[[(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057575
(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126165797
3-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208035
3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6023947
3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408680
methyl 3-[[5-[(4-bromophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3998674
3-methyl-2-phenylimino-5-[(3-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 123424373

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 9485519) is (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1cccc(C(=O)N2CCCCC2)c1.
What is the InChIKey of (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is WGQGNPQJESNTOC-WYPBWKFOSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-25-22(28)20(15-17-9-4-2-5-10-17)29-23(25)24-19-12-8-11-18(16-19)21(27)26-13-6-3-7-14-26/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3/b20-15+,24-23+.
What are the key properties of (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
(5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 405.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).