[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate

C21H22FN5O4S — CID 123529840

IUPAC[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCOC1)N2C
InChIInChI=1S/C21H22FN5O4S/c1-25-20(30)16-18(29)17(28)14(10-27(16)26(2)21(25)7-8-31-11-21)19(24)32-15(23)9-12-3-5-13(22)6-4-12/h3-6,10,23-24,29H,7-9,11H2,1-2H3/b23-15+,24-19-
InChIKeyKLUQIWIPMTZXMB-FRQOANLTSA-N
MW459.50 g/mol
LogP1.74
Rot. Bonds3

About [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate

[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate (PubChem CID 123529840) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
PubChem CID123529840
Molecular FormulaC21H22FN5O4S
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC Name[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCOC1)N2C
InChIInChI=1S/C21H22FN5O4S/c1-25-20(30)16-18(29)17(28)14(10-27(16)26(2)21(25)7-8-31-11-21)19(24)32-15(23)9-12-3-5-13(22)6-4-12/h3-6,10,23-24,29H,7-9,11H2,1-2H3/b23-15+,24-19-
InChIKeyKLUQIWIPMTZXMB-FRQOANLTSA-N
XLogP1.74
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate
CID 123162146
N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183459
[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 123216432
[2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium
CID 144863925
[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate
CID 123345271
methyl 7-[C-[2-(2,4-difluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5-hydroxy-1-methyl-4,6-dioxospiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.2.0]heptane]-1'-carboxylate
CID 123903704
(3S)-1'-(2-diethoxyphosphorylethyl)-N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 140943023
2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid
CID 167067945
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183426
3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid
CID 140943020
methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate
CID 139374877
N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate
CID 144651391

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?
The IUPAC name of [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate (CID 123529840) is [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate.
What is the SMILES notation for [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?
The canonical SMILES for [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate is [H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCOC1)N2C.
What is the InChIKey of [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?
The InChIKey is KLUQIWIPMTZXMB-FRQOANLTSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-25-20(30)16-18(29)17(28)14(10-27(16)26(2)21(25)7-8-31-11-21)19(24)32-15(23)9-12-3-5-13(22)6-4-12/h3-6,10,23-24,29H,7-9,11H2,1-2H3/b23-15+,24-19-.
What are the key properties of [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?
[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate has a molecular weight of 459.50 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate is sourced from PubChem (CID 123529840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).