N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C25H19N3O3S2 — CID 1364079

IUPACN-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1
InChIInChI=1S/C25H19N3O3S2/c1-14-7-8-15(2)20(11-14)26-22(29)13-32-25-27-19-10-9-16(12-21(19)33-25)28-23(30)17-5-3-4-6-18(17)24(28)31/h3-12H,13H2,1-2H3,(H,26,29)
InChIKeyVXRMWRKFNYPHLK-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.44
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 1364079) has the molecular formula C25H19N3O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID1364079
Molecular FormulaC25H19N3O3S2
Molecular Weight473.58 g/mol
Exact Mass473.09
IUPAC NameN-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1
InChIInChI=1S/C25H19N3O3S2/c1-14-7-8-15(2)20(11-14)26-22(29)13-32-25-27-19-10-9-16(12-21(19)33-25)28-23(30)17-5-3-4-6-18(17)24(28)31/h3-12H,13H2,1-2H3,(H,26,29)
InChIKeyVXRMWRKFNYPHLK-UHFFFAOYSA-N
XLogP5.44
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 1364079) is N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VXRMWRKFNYPHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S2/c1-14-7-8-15(2)20(11-14)26-22(29)13-32-25-27-19-10-9-16(12-21(19)33-25)28-23(30)17-5-3-4-6-18(17)24(28)31/h3-12H,13H2,1-2H3,(H,26,29).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1364079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).