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

C27H20N4O3S — CID 3847539

IUPAC2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccccc1-c1nc2sc(=C3C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2n1
InChIInChI=1S/C27H20N4O3S/c1-16-11-13-17(14-12-16)15-30-20-9-5-3-7-18(20)22(25(30)32)23-26(33)31-27(35-23)28-24(29-31)19-8-4-6-10-21(19)34-2/h3-14H,15H2,1-2H3
InChIKeyJTRRNWWBGSWMKZ-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.60
Rot. Bonds4

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

2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3847539) has the molecular formula C27H20N4O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3847539
Molecular FormulaC27H20N4O3S
Molecular Weight480.55 g/mol
Exact Mass480.13
IUPAC Name2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccccc1-c1nc2sc(=C3C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2n1
InChIInChI=1S/C27H20N4O3S/c1-16-11-13-17(14-12-16)15-30-20-9-5-3-7-18(20)22(25(30)32)23-26(33)31-27(35-23)28-24(29-31)19-8-4-6-10-21(19)34-2/h3-14H,15H2,1-2H3
InChIKeyJTRRNWWBGSWMKZ-UHFFFAOYSA-N
XLogP3.60
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4678264
[2-[(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804634
[2-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804633
5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3722938
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
5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3337300
(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3,4-dimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19260364
(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804579
(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804688
(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-[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804498

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3847539) is 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccccc1-c1nc2sc(=C3C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2n1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is JTRRNWWBGSWMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3S/c1-16-11-13-17(14-12-16)15-30-20-9-5-3-7-18(20)22(25(30)32)23-26(33)31-27(35-23)28-24(29-31)19-8-4-6-10-21(19)34-2/h3-14H,15H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 480.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3847539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).