2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide

C27H19N5O3S — CID 108751967

IUPAC2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(-c2csc3nc(NC(=O)c4ccc5c(c4)C(=O)N(Cc4ccccc4)C5=O)nn23)cc1
InChIInChI=1S/C27H19N5O3S/c1-16-7-9-18(10-8-16)22-15-36-27-29-26(30-32(22)27)28-23(33)19-11-12-20-21(13-19)25(35)31(24(20)34)14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,28,30,33)
InChIKeyFIRKDJARVXQAMC-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.81
Rot. Bonds5

About 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108751967) has the molecular formula C27H19N5O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108751967
Molecular FormulaC27H19N5O3S
Molecular Weight493.55 g/mol
Exact Mass493.12
IUPAC Name2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(-c2csc3nc(NC(=O)c4ccc5c(c4)C(=O)N(Cc4ccccc4)C5=O)nn23)cc1
InChIInChI=1S/C27H19N5O3S/c1-16-7-9-18(10-8-16)22-15-36-27-29-26(30-32(22)27)28-23(33)19-11-12-20-21(13-19)25(35)31(24(20)34)14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,28,30,33)
InChIKeyFIRKDJARVXQAMC-UHFFFAOYSA-N
XLogP4.81
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
CID 108751801
2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
CID 108751805
4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
3-acetamido-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752032
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-propan-2-ylbenzamide
CID 108728014
2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 36780097
2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108727944
2-(2-chlorophenyl)-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 108763120
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methylbenzamide
CID 108729163
3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide
CID 108751815
2-benzyl-1,3-dioxo-N-(2,4,6-trimethyl-3-pyridinyl)isoindole-5-carboxamide
CID 78859866
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethylbenzamide
CID 108729041

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide (CID 108751967) is 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(-c2csc3nc(NC(=O)c4ccc5c(c4)C(=O)N(Cc4ccccc4)C5=O)nn23)cc1.
What is the InChIKey of 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is FIRKDJARVXQAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O3S/c1-16-7-9-18(10-8-16)22-15-36-27-29-26(30-32(22)27)28-23(33)19-11-12-20-21(13-19)25(35)31(24(20)34)14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,28,30,33).
What are the key properties of 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108751967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).