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

C21H14ClN5O3S — CID 108751664

IUPAC2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1sc2nc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)nn2c1C
InChIInChI=1S/C21H14ClN5O3S/c1-10-11(2)31-21-24-20(25-27(10)21)23-17(28)12-7-8-13-14(9-12)19(30)26(18(13)29)16-6-4-3-5-15(16)22/h3-9H,1-2H3,(H,23,25,28)
InChIKeyWKSUHZMFSSGYOU-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.11
Rot. Bonds3

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

2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108751664) has the molecular formula C21H14ClN5O3S and a molecular weight of 451.90 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID108751664
Molecular FormulaC21H14ClN5O3S
Molecular Weight451.90 g/mol
Exact Mass451.05
IUPAC Name2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1sc2nc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)nn2c1C
InChIInChI=1S/C21H14ClN5O3S/c1-10-11(2)31-21-24-20(25-27(10)21)23-17(28)12-7-8-13-14(9-12)19(30)26(18(13)29)16-6-4-3-5-15(16)22/h3-9H,1-2H3,(H,23,25,28)
InChIKeyWKSUHZMFSSGYOU-UHFFFAOYSA-N
XLogP4.11
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.11
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-chlorophenyl)-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 108763120
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108751632
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108751645
2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108768461
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide
CID 108727684
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
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
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-(trifluoromethyl)benzamide
CID 108727760
N-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7900395
methyl 3-[[2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768103
2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 2469388
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (CID 108751664) is 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is Cc1sc2nc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)nn2c1C.
What is the InChIKey of 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is WKSUHZMFSSGYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S/c1-10-11(2)31-21-24-20(25-27(10)21)23-17(28)12-7-8-13-14(9-12)19(30)26(18(13)29)16-6-4-3-5-15(16)22/h3-9H,1-2H3,(H,23,25,28).
What are the key properties of 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 451.90 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108751664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).