2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide

C19H16N4O5S2 — CID 3508106

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
SMILESCNS(=O)(=O)c1ccc2nc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C19H16N4O5S2/c1-10(23-17(25)12-5-3-4-6-13(12)18(23)26)16(24)22-19-21-14-8-7-11(9-15(14)29-19)30(27,28)20-2/h3-10,20H,1-2H3,(H,21,22,24)
InChIKeyCOCCCFQHVBWYPL-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.83
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide

2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 3508106) has the molecular formula C19H16N4O5S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
PubChem CID3508106
Molecular FormulaC19H16N4O5S2
Molecular Weight444.49 g/mol
Exact Mass444.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
SMILESCNS(=O)(=O)c1ccc2nc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C19H16N4O5S2/c1-10(23-17(25)12-5-3-4-6-13(12)18(23)26)16(24)22-19-21-14-8-7-11(9-15(14)29-19)30(27,28)20-2/h3-10,20H,1-2H3,(H,21,22,24)
InChIKeyCOCCCFQHVBWYPL-UHFFFAOYSA-N
XLogP1.83
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 4577951
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 8750662
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 4139190
2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 4291516
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-3,3-diphenylpropanamide
CID 3339715
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 4080204
2-(1,3-dioxoisoindol-2-yl)-N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 5201633
2,5-dichloro-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 5082587
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 734500
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4102491

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide (CID 3508106) is 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide is CNS(=O)(=O)c1ccc2nc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is COCCCFQHVBWYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S2/c1-10(23-17(25)12-5-3-4-6-13(12)18(23)26)16(24)22-19-21-14-8-7-11(9-15(14)29-19)30(27,28)20-2/h3-10,20H,1-2H3,(H,21,22,24).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 444.49 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 3508106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).