4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C19H15N3O5S2 — CID 2325403

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIInChI=1S/C19H15N3O5S2/c1-29(26,27)13-6-7-14-15(10-13)28-19(20-14)21-18(25)11-2-4-12(5-3-11)22-16(23)8-9-17(22)24/h2-7,10H,8-9H2,1H3,(H,20,21,25)
InChIKeyXVLXBLLBCNMLDF-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.61
Rot. Bonds4

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2325403) has the molecular formula C19H15N3O5S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID2325403
Molecular FormulaC19H15N3O5S2
Molecular Weight429.48 g/mol
Exact Mass429.05
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIInChI=1S/C19H15N3O5S2/c1-29(26,27)13-6-7-14-15(10-13)28-19(20-14)21-18(25)11-2-4-12(5-3-11)22-16(23)8-9-17(22)24/h2-7,10H,8-9H2,1H3,(H,20,21,25)
InChIKeyXVLXBLLBCNMLDF-UHFFFAOYSA-N
XLogP2.61
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.61
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

Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 670282
N-Benzothiazol-2-yl-benzamide
CID 689669
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 1225609
N-(6-Methanesulfonyl-benzothiazol-2-yl)-benzamide
CID 694930
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 118709505
4-chloro-N-(6-(methylsulfonyl)benzo[d]thiazol-2-yl)benzamide
CID 1075101
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2789377
N-(6-Methyl-1,3-benzothiazol-2-YL)-4-(thiophene-2-sulfonamido)benzamide
CID 12004426
N-(Benzo[d]thiazol-2-yl)-5-(N,N-dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzamide
CID 2529879
2-Isobutyrylamino-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634175

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 2325403) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XVLXBLLBCNMLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S2/c1-29(26,27)13-6-7-14-15(10-13)28-19(20-14)21-18(25)11-2-4-12(5-3-11)22-16(23)8-9-17(22)24/h2-7,10H,8-9H2,1H3,(H,20,21,25).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 429.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2325403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).