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

C26H21N3O3S2 — CID 1336800

IUPAC2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C26H21N3O3S2/c1-3-16-8-6-7-15(2)23(16)28-22(30)14-33-26-27-20-12-11-17(13-21(20)34-26)29-24(31)18-9-4-5-10-19(18)25(29)32/h4-13H,3,14H2,1-2H3,(H,28,30)
InChIKeyJNDJJCRJWYFESD-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.70
Rot. Bonds6

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

2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 1336800) 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-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID1336800
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-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C26H21N3O3S2/c1-3-16-8-6-7-15(2)23(16)28-22(30)14-33-26-27-20-12-11-17(13-21(20)34-26)29-24(31)18-9-4-5-10-19(18)25(29)32/h4-13H,3,14H2,1-2H3,(H,28,30)
InChIKeyJNDJJCRJWYFESD-UHFFFAOYSA-N
XLogP5.70
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.70
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
2-[6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzothiazol-2-ylsulfanyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 1036924
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
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide
CID 16548676
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
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 22633526
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 1336800) is 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1.
What is the InChIKey of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is JNDJJCRJWYFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-3-16-8-6-7-15(2)23(16)28-22(30)14-33-26-27-20-12-11-17(13-21(20)34-26)29-24(31)18-9-4-5-10-19(18)25(29)32/h4-13H,3,14H2,1-2H3,(H,28,30).
What are the key properties of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 487.61 g/mol, XLogP of 5.70, 6 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-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 1336800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).