2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C24H22N4O3S — CID 3427056

IUPAC2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3sc(=C4C(=O)N(CC)c5ccccc54)c(=O)n3n2)cc1
InChIInChI=1S/C24H22N4O3S/c1-3-5-14-31-16-12-10-15(11-13-16)21-25-24-28(26-21)23(30)20(32-24)19-17-8-6-7-9-18(17)27(4-2)22(19)29/h6-13H,3-5,14H2,1-2H3
InChIKeyXQVUDSLKETWASJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.28
Rot. Bonds6

About 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3427056) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3427056
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(-c2nc3sc(=C4C(=O)N(CC)c5ccccc54)c(=O)n3n2)cc1
InChIInChI=1S/C24H22N4O3S/c1-3-5-14-31-16-12-10-15(11-13-16)21-25-24-28(26-21)23(30)20(32-24)19-17-8-6-7-9-18(17)27(4-2)22(19)29/h6-13H,3-5,14H2,1-2H3
InChIKeyXQVUDSLKETWASJ-UHFFFAOYSA-N
XLogP3.28
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3427056) is 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3sc(=C4C(=O)N(CC)c5ccccc54)c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is XQVUDSLKETWASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-3-5-14-31-16-12-10-15(11-13-16)21-25-24-28(26-21)23(30)20(32-24)19-17-8-6-7-9-18(17)27(4-2)22(19)29/h6-13H,3-5,14H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 446.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3427056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).