2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C26H21N3O3S2 — CID 1036924

IUPAC2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1
InChIInChI=1S/C26H21N3O3S2/c1-14-10-15(2)23(16(3)11-14)28-22(30)13-33-26-27-20-9-8-17(12-21(20)34-26)29-24(31)18-6-4-5-7-19(18)25(29)32/h4-12H,13H2,1-3H3,(H,28,30)
InChIKeyHTZPOCDZOVFZKN-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.75
Rot. Bonds5

About 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 1036924) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID1036924
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Name2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1
InChIInChI=1S/C26H21N3O3S2/c1-14-10-15(2)23(16(3)11-14)28-22(30)13-33-26-27-20-9-8-17(12-21(20)34-26)29-24(31)18-6-4-5-7-19(18)25(29)32/h4-12H,13H2,1-3H3,(H,28,30)
InChIKeyHTZPOCDZOVFZKN-UHFFFAOYSA-N
XLogP5.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylthio)-1,3-benzothiazol-6-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 2880512
2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 980050
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 1115921
N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 2729277
10-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide
CID 22633518
15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide
CID 22633520
5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 22633536
8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 22633550
6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 22633564
7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
CID 22633576
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 1036924) is 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1.
What is the InChIKey of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is HTZPOCDZOVFZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-14-10-15(2)23(16(3)11-14)28-22(30)13-33-26-27-20-9-8-17(12-21(20)34-26)29-24(31)18-6-4-5-7-19(18)25(29)32/h4-12H,13H2,1-3H3,(H,28,30).
What are the key properties of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 487.61 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 1036924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).