N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide

C22H20N2O3S — CID 126162672

IUPACN-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)cc1C
InChIInChI=1S/C22H20N2O3S/c1-15-11-12-18(13-16(15)2)23-20(25)14-24-21(26)19(28-22(24)27)10-6-9-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H,23,25)/b9-6+,19-10+
InChIKeyNPZQFRNRKLCMJC-AVSIYSEJSA-N
MW392.48 g/mol
LogP4.53
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126162672) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID126162672
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)cc1C
InChIInChI=1S/C22H20N2O3S/c1-15-11-12-18(13-16(15)2)23-20(25)14-24-21(26)19(28-22(24)27)10-6-9-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H,23,25)/b9-6+,19-10+
InChIKeyNPZQFRNRKLCMJC-AVSIYSEJSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.53
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-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
4-[[2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1348255
4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 4975614
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 92950148
N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126358040
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1320701
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 126175781
2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 126382510
3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-hydroxyphenyl)propanamide
CID 1419027
N-(4-chlorophenyl)-2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 4760001
N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1312857

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126162672) is N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NPZQFRNRKLCMJC-AVSIYSEJSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-11-12-18(13-16(15)2)23-20(25)14-24-21(26)19(28-22(24)27)10-6-9-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H,23,25)/b9-6+,19-10+.
What are the key properties of N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126162672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).