ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate

C26H26N2O5S — CID 42871349

IUPACethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIInChI=1S/C26H26N2O5S/c1-2-33-25(31)21-12-14-27(15-13-21)23(29)20-10-8-18(9-11-20)16-22-24(30)28(26(32)34-22)17-19-6-4-3-5-7-19/h3-11,16,21H,2,12-15,17H2,1H3/b22-16-
InChIKeyPRQCKRFARFCDQV-JWGURIENSA-N
MW478.57 g/mol
LogP4.34
Rot. Bonds6

About ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 42871349) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate
PubChem CID42871349
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Nameethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIInChI=1S/C26H26N2O5S/c1-2-33-25(31)21-12-14-27(15-13-21)23(29)20-10-8-18(9-11-20)16-22-24(30)28(26(32)34-22)17-19-6-4-3-5-7-19/h3-11,16,21H,2,12-15,17H2,1H3/b22-16-
InChIKeyPRQCKRFARFCDQV-JWGURIENSA-N
XLogP4.34
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71957482
ethyl (3S)-1-[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 93002142
ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate
CID 46074019
ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate
CID 71957611
3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71955988
3-[(3-fluorophenyl)methyl]-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71958204
ethyl 1-[(2Z)-2-benzylidene-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 6257314
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871396
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate (CID 42871349) is ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is PRQCKRFARFCDQV-JWGURIENSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-2-33-25(31)21-12-14-27(15-13-21)23(29)20-10-8-18(9-11-20)16-22-24(30)28(26(32)34-22)17-19-6-4-3-5-7-19/h3-11,16,21H,2,12-15,17H2,1H3/b22-16-.
What are the key properties of ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42871349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).