N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide

C23H22N2O3S — CID 27445300

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide
SMILESO=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C23H22N2O3S/c26-20-19(16-17-8-3-1-4-9-17)29-22(28)25(20)15-14-24-21(27)23(12-7-13-23)18-10-5-2-6-11-18/h1-6,8-11,16H,7,12-15H2,(H,24,27)/b19-16-
InChIKeyYGHYNMOQRSBBSS-MNDPQUGUSA-N
MW406.51 g/mol
LogP3.96
Rot. Bonds6

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide (PubChem CID 27445300) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide
PubChem CID27445300
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide
SMILESO=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C23H22N2O3S/c26-20-19(16-17-8-3-1-4-9-17)29-22(28)25(20)15-14-24-21(27)23(12-7-13-23)18-10-5-2-6-11-18/h1-6,8-11,16H,7,12-15H2,(H,24,27)/b19-16-
InChIKeyYGHYNMOQRSBBSS-MNDPQUGUSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 24539147
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 27615256
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 26186500
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
CID 30790575
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 6214435
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium
CID 3596061

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide (CID 27445300) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide is O=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C1(c2ccccc2)CCC1.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide?
The InChIKey is YGHYNMOQRSBBSS-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-20-19(16-17-8-3-1-4-9-17)29-22(28)25(20)15-14-24-21(27)23(12-7-13-23)18-10-5-2-6-11-18/h1-6,8-11,16H,7,12-15H2,(H,24,27)/b19-16-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 27445300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).