5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H20N6O3S — CID 35191792

IUPAC5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3nc4nc(C)cc(C)n4n3)C2=O)cc1
InChIInChI=1S/C21H20N6O3S/c1-12-4-6-15(7-5-12)11-16-19(29)26(21(30)31-16)9-8-22-18(28)17-24-20-23-13(2)10-14(3)27(20)25-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,28)/b16-11-
InChIKeyZORZPALJMWBGOT-WJDWOHSUSA-N
MW436.50 g/mol
LogP2.52
Rot. Bonds5

About 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 35191792) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID35191792
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3nc4nc(C)cc(C)n4n3)C2=O)cc1
InChIInChI=1S/C21H20N6O3S/c1-12-4-6-15(7-5-12)11-16-19(29)26(21(30)31-16)9-8-22-18(28)17-24-20-23-13(2)10-14(3)27(20)25-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,28)/b16-11-
InChIKeyZORZPALJMWBGOT-WJDWOHSUSA-N
XLogP2.52
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26186749
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
2,5-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-3-carboxamide
CID 35191615
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfonylbenzamide
CID 2671427
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 46543572
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251
tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55561288
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55909455

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 35191792) is 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3nc4nc(C)cc(C)n4n3)C2=O)cc1.
What is the InChIKey of 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZORZPALJMWBGOT-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-12-4-6-15(7-5-12)11-16-19(29)26(21(30)31-16)9-8-22-18(28)17-24-20-23-13(2)10-14(3)27(20)25-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,28)/b16-11-.
What are the key properties of 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 35191792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).