N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H24N4O3S — CID 1233868

IUPACN-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)SC(=Cc2cc(C)n(-c3ccccn3)c2C)C1=O
InChIInChI=1S/C25H24N4O3S/c1-15-8-7-9-16(2)23(15)27-22(30)14-28-24(31)20(33-25(28)32)13-19-12-17(3)29(18(19)4)21-10-5-6-11-26-21/h5-13H,14H2,1-4H3,(H,27,30)
InChIKeyDJYOQCCFWYDUOV-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.78
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 1233868) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID1233868
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)SC(=Cc2cc(C)n(-c3ccccn3)c2C)C1=O
InChIInChI=1S/C25H24N4O3S/c1-15-8-7-9-16(2)23(15)27-22(30)14-28-24(31)20(33-25(28)32)13-19-12-17(3)29(18(19)4)21-10-5-6-11-26-21/h5-13H,14H2,1-4H3,(H,27,30)
InChIKeyDJYOQCCFWYDUOV-UHFFFAOYSA-N
XLogP4.78
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 3880920
N-(4-bromophenyl)-2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126243018
methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2927376
N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126214405
2-[(5E)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126227816
2-[(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126254502
2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 1228045
2-[(5E)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126251235
2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126347701
3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1209769
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126365566
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2266777

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 1233868) is N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1C(=O)SC(=Cc2cc(C)n(-c3ccccn3)c2C)C1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is DJYOQCCFWYDUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-15-8-7-9-16(2)23(15)27-22(30)14-28-24(31)20(33-25(28)32)13-19-12-17(3)29(18(19)4)21-10-5-6-11-26-21/h5-13H,14H2,1-4H3,(H,27,30).
What are the key properties of N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 1233868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).