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

C21H18N4O4S — CID 3734807

IUPAC7-(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
SMILESCOc1ccc(N2CN=c3sc(=C4C(=O)Nc5ccc(OC)cc54)c(=O)n3C2)cc1
InChIInChI=1S/C21H18N4O4S/c1-28-13-5-3-12(4-6-13)24-10-22-21-25(11-24)20(27)18(30-21)17-15-9-14(29-2)7-8-16(15)23-19(17)26/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyPQYLQIPNJCZXIP-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.13
Rot. Bonds3

About 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

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 (PubChem CID 3734807) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID3734807
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name7-(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
SMILESCOc1ccc(N2CN=c3sc(=C4C(=O)Nc5ccc(OC)cc54)c(=O)n3C2)cc1
InChIInChI=1S/C21H18N4O4S/c1-28-13-5-3-12(4-6-13)24-10-22-21-25(11-24)20(27)18(30-21)17-15-9-14(29-2)7-8-16(15)23-19(17)26/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyPQYLQIPNJCZXIP-UHFFFAOYSA-N
XLogP1.13
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2CN=c3sc(=C4C(=O)Nc5ccc(OC)cc54)c(=O)n3C2)cc1.
What is the InChIKey of 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?
The InChIKey is PQYLQIPNJCZXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-28-13-5-3-12(4-6-13)24-10-22-21-25(11-24)20(27)18(30-21)17-15-9-14(29-2)7-8-16(15)23-19(17)26/h3-9H,10-11H2,1-2H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 422.47 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3734807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).