(7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C20H15FN4O3S — CID 2037758

IUPAC(7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN=c3s/c(=C4/C(=O)Nc5ccc(F)cc54)c(=O)n3C2)cc1
InChIInChI=1S/C20H15FN4O3S/c1-28-13-5-3-12(4-6-13)24-9-22-20-25(10-24)19(27)17(29-20)16-14-8-11(21)2-7-15(14)23-18(16)26/h2-8H,9-10H2,1H3,(H,23,26)/b17-16+
InChIKeyDZOGWZTXHLERRT-WUKNDPDISA-N
MW410.43 g/mol
LogP1.26
Rot. Bonds2

About (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

(7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 2037758) has the molecular formula C20H15FN4O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID2037758
Molecular FormulaC20H15FN4O3S
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Name(7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN=c3s/c(=C4/C(=O)Nc5ccc(F)cc54)c(=O)n3C2)cc1
InChIInChI=1S/C20H15FN4O3S/c1-28-13-5-3-12(4-6-13)24-9-22-20-25(10-24)19(27)17(29-20)16-14-8-11(21)2-7-15(14)23-18(16)26/h2-8H,9-10H2,1H3,(H,23,26)/b17-16+
InChIKeyDZOGWZTXHLERRT-WUKNDPDISA-N
XLogP1.26
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-(5-methoxy-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3734807
7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3734426
7-(5-methoxy-2-oxo-1H-indol-3-ylidene)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3791431
3-(3,4-dimethylphenyl)-7-(5-ethoxy-2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3803278
3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 5168621
7-(2-oxo-1H-indol-3-ylidene)-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3693161
(7Z)-3-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 6514091
2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-one
CID 3872138
7-[(3-bromophenyl)methylidene]-3-(4-fluorophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3765745
2-(2-oxo-1H-indol-3-ylidene)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 600448
ethyl (2Z,5S)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126115879
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072

Frequently Asked Questions

What is the IUPAC name of (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 2037758) is (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is COc1ccc(N2CN=c3s/c(=C4/C(=O)Nc5ccc(F)cc54)c(=O)n3C2)cc1.
What is the InChIKey of (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is DZOGWZTXHLERRT-WUKNDPDISA-N. The full InChI is InChI=1S/C20H15FN4O3S/c1-28-13-5-3-12(4-6-13)24-9-22-20-25(10-24)19(27)17(29-20)16-14-8-11(21)2-7-15(14)23-18(16)26/h2-8H,9-10H2,1H3,(H,23,26)/b17-16+.
What are the key properties of (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
(7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 410.43 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 2037758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).