N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

C18H17N3O3S — CID 126321728

IUPACN-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc[nH]2)C1=O
InChIInChI=1S/C18H17N3O3S/c1-11-5-3-6-12(2)16(11)20-15(22)10-21-17(23)14(25-18(21)24)9-13-7-4-8-19-13/h3-9,19H,10H2,1-2H3,(H,20,22)/b14-9+
InChIKeyJFXFEFJPXKUDCG-NTEUORMPSA-N
MW355.42 g/mol
LogP3.31
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126321728) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
PubChem CID126321728
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc[nH]2)C1=O
InChIInChI=1S/C18H17N3O3S/c1-11-5-3-6-12(2)16(11)20-15(22)10-21-17(23)14(25-18(21)24)9-13-7-4-8-19-13/h3-9,19H,10H2,1-2H3,(H,20,22)/b14-9+
InChIKeyJFXFEFJPXKUDCG-NTEUORMPSA-N
XLogP3.31
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
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-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168361
methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126176643
2-[4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126166364
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162641
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379085
2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126377991
N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50856834
2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 1229504
2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 1232118
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 126022734
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164684

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 126321728) is N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc[nH]2)C1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is JFXFEFJPXKUDCG-NTEUORMPSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-5-3-6-12(2)16(11)20-15(22)10-21-17(23)14(25-18(21)24)9-13-7-4-8-19-13/h3-9,19H,10H2,1-2H3,(H,20,22)/b14-9+.
What are the key properties of N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 355.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126321728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).