5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C29H22N4O3S — CID 5269094

IUPAC5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(-c2nc3sc(=C4C(=O)N(Cc5ccc(C)cc5)c5ccccc54)c(=O)n3n2)cc1
InChIInChI=1S/C29H22N4O3S/c1-3-16-36-21-14-12-20(13-15-21)26-30-29-33(31-26)28(35)25(37-29)24-22-6-4-5-7-23(22)32(27(24)34)17-19-10-8-18(2)9-11-19/h3-15H,1,16-17H2,2H3
InChIKeyNWQSKBZECDELCD-UHFFFAOYSA-N
MW506.59 g/mol
LogP4.16
Rot. Bonds6

About 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269094) has the molecular formula C29H22N4O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5269094
Molecular FormulaC29H22N4O3S
Molecular Weight506.59 g/mol
Exact Mass506.14
IUPAC Name5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(-c2nc3sc(=C4C(=O)N(Cc5ccc(C)cc5)c5ccccc54)c(=O)n3n2)cc1
InChIInChI=1S/C29H22N4O3S/c1-3-16-36-21-14-12-20(13-15-21)26-30-29-33(31-26)28(35)25(37-29)24-22-6-4-5-7-23(22)32(27(24)34)17-19-10-8-18(2)9-11-19/h3-15H,1,16-17H2,2H3
InChIKeyNWQSKBZECDELCD-UHFFFAOYSA-N
XLogP4.16
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269094) is 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nc3sc(=C4C(=O)N(Cc5ccc(C)cc5)c5ccccc54)c(=O)n3n2)cc1.
What is the InChIKey of 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NWQSKBZECDELCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3S/c1-3-16-36-21-14-12-20(13-15-21)26-30-29-33(31-26)28(35)25(37-29)24-22-6-4-5-7-23(22)32(27(24)34)17-19-10-8-18(2)9-11-19/h3-15H,1,16-17H2,2H3.
What are the key properties of 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 506.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).