N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide

C24H23N3O3S — CID 18275760

IUPACN-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide
SMILESCC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(C#N)c3)C2=O)cc1
InChIInChI=1S/C24H23N3O3S/c1-24(2,3)19-9-7-16(8-10-19)14-20-22(29)27(23(30)31-20)12-11-26-21(28)18-6-4-5-17(13-18)15-25/h4-10,13-14H,11-12H2,1-3H3,(H,26,28)/b20-14-
InChIKeyIXNOFJBMIYPHRT-ZHZULCJRSA-N
MW433.53 g/mol
LogP4.32
Rot. Bonds5

About N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide

N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide (PubChem CID 18275760) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide
PubChem CID18275760
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC NameN-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide
SMILESCC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(C#N)c3)C2=O)cc1
InChIInChI=1S/C24H23N3O3S/c1-24(2,3)19-9-7-16(8-10-19)14-20-22(29)27(23(30)31-20)12-11-26-21(28)18-6-4-5-17(13-18)15-25/h4-10,13-14H,11-12H2,1-3H3,(H,26,28)/b20-14-
InChIKeyIXNOFJBMIYPHRT-ZHZULCJRSA-N
XLogP4.32
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3923975
3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3399742
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
CID 6520208
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
CID 2122246
4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 26354971
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide
CID 166208605
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932
N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide
CID 43009281
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide
CID 6250150

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide (CID 18275760) is N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide is CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(C#N)c3)C2=O)cc1.
What is the InChIKey of N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide?
The InChIKey is IXNOFJBMIYPHRT-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-24(2,3)19-9-7-16(8-10-19)14-20-22(29)27(23(30)31-20)12-11-26-21(28)18-6-4-5-17(13-18)15-25/h4-10,13-14H,11-12H2,1-3H3,(H,26,28)/b20-14-.
What are the key properties of N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide?
N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide has a molecular weight of 433.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide is sourced from PubChem (CID 18275760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).