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

C28H22N4O3S — CID 4989586

IUPAC5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(-c2nc3sc(=C4C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)cc1
InChIInChI=1S/C28H22N4O3S/c1-2-16-35-20-14-12-19(13-15-20)25-29-28-32(30-25)27(34)24(36-28)23-21-10-6-7-11-22(21)31(26(23)33)17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3
InChIKeyBZMYSCPWAROTJO-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.07
Rot. Bonds6

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

5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4989586) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4989586
Molecular FormulaC28H22N4O3S
Molecular Weight494.58 g/mol
Exact Mass494.14
IUPAC Name5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(-c2nc3sc(=C4C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)cc1
InChIInChI=1S/C28H22N4O3S/c1-2-16-35-20-14-12-19(13-15-20)25-29-28-32(30-25)27(34)24(36-28)23-21-10-6-7-11-22(21)31(26(23)33)17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3
InChIKeyBZMYSCPWAROTJO-UHFFFAOYSA-N
XLogP4.07
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430930
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430945
(5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2005761
5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3797900
2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3427056
(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804279
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
(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804404
2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide
CID 5008558
2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3846570
2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid
CID 6005330
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-(4-butoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804440

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4989586) is 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(-c2nc3sc(=C4C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)cc1.
What is the InChIKey of 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is BZMYSCPWAROTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-2-16-35-20-14-12-19(13-15-20)25-29-28-32(30-25)27(34)24(36-28)23-21-10-6-7-11-22(21)31(26(23)33)17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3.
What are the key properties of 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 494.58 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4989586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).