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

C23H22N4O3S — CID 3803278

IUPAC3-(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
SMILESCCOc1ccc2c(c1)C(=c1sc3n(c1=O)CN(c1ccc(C)c(C)c1)CN=3)C(=O)N2
InChIInChI=1S/C23H22N4O3S/c1-4-30-16-7-8-18-17(10-16)19(21(28)25-18)20-22(29)27-12-26(11-24-23(27)31-20)15-6-5-13(2)14(3)9-15/h5-10H,4,11-12H2,1-3H3,(H,25,28)
InChIKeyCOQLRISDQGUCKM-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.13
Rot. Bonds3

About 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

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 (PubChem CID 3803278) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID3803278
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-(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
SMILESCCOc1ccc2c(c1)C(=c1sc3n(c1=O)CN(c1ccc(C)c(C)c1)CN=3)C(=O)N2
InChIInChI=1S/C23H22N4O3S/c1-4-30-16-7-8-18-17(10-16)19(21(28)25-18)20-22(29)27-12-26(11-24-23(27)31-20)15-6-5-13(2)14(3)9-15/h5-10H,4,11-12H2,1-3H3,(H,25,28)
InChIKeyCOQLRISDQGUCKM-UHFFFAOYSA-N
XLogP2.13
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2c(c1)C(=c1sc3n(c1=O)CN(c1ccc(C)c(C)c1)CN=3)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is COQLRISDQGUCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-4-30-16-7-8-18-17(10-16)19(21(28)25-18)20-22(29)27-12-26(11-24-23(27)31-20)15-6-5-13(2)14(3)9-15/h5-10H,4,11-12H2,1-3H3,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 434.52 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3803278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).