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

C20H18N6O3S2 — CID 2457514

IUPAC7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCSc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3nc4nccc(C)n4n3)C2=O)cc1
InChIInChI=1S/C20H18N6O3S2/c1-12-7-8-22-19-23-16(24-26(12)19)17(27)21-9-10-25-18(28)15(31-20(25)29)11-13-3-5-14(30-2)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,21,27)/b15-11-
InChIKeyGIOWZEDMDQWFRZ-PTNGSMBKSA-N
MW454.54 g/mol
LogP2.62
Rot. Bonds6

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

7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2457514) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2457514
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCSc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3nc4nccc(C)n4n3)C2=O)cc1
InChIInChI=1S/C20H18N6O3S2/c1-12-7-8-22-19-23-16(24-26(12)19)17(27)21-9-10-25-18(28)15(31-20(25)29)11-13-3-5-14(30-2)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,21,27)/b15-11-
InChIKeyGIOWZEDMDQWFRZ-PTNGSMBKSA-N
XLogP2.62
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
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-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 4787065
N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 2635846
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 2124429
(5Z)-3-butyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1308336
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 4812379

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 2457514) is 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)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 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3nc4nccc(C)n4n3)C2=O)cc1.
What is the InChIKey of 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is GIOWZEDMDQWFRZ-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c1-12-7-8-22-19-23-16(24-26(12)19)17(27)21-9-10-25-18(28)15(31-20(25)29)11-13-3-5-14(30-2)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,21,27)/b15-11-.
What are the key properties of 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)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 454.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)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 2457514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).