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

C18H14N4O5S2 — CID 5215287

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
SMILESNS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
InChIInChI=1S/C18H14N4O5S2/c19-29(26,27)12-4-5-13-14(9-12)28-18(20-13)21-17(25)10-2-1-3-11(8-10)22-15(23)6-7-16(22)24/h1-5,8-9H,6-7H2,(H2,19,26,27)(H,20,21,25)
InChIKeyVQDJMEZBOLKXGO-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.85
Rot. Bonds4

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 5215287) has the molecular formula C18H14N4O5S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID5215287
Molecular FormulaC18H14N4O5S2
Molecular Weight430.47 g/mol
Exact Mass430.04
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
SMILESNS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
InChIInChI=1S/C18H14N4O5S2/c19-29(26,27)12-4-5-13-14(9-12)28-18(20-13)21-17(25)10-2-1-3-11(8-10)22-15(23)6-7-16(22)24/h1-5,8-9H,6-7H2,(H2,19,26,27)(H,20,21,25)
InChIKeyVQDJMEZBOLKXGO-UHFFFAOYSA-N
XLogP1.85
TPSA139.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.85
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

4-iodo-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 5151234
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 18084540
4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 4303636
2-(1,3-dioxoisoindol-2-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 4152164
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 27602452
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007398
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 2308187
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 24687299
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 23933844
4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide
CID 4205104
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
(2R)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 734498

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (CID 5215287) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is NS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is VQDJMEZBOLKXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S2/c19-29(26,27)12-4-5-13-14(9-12)28-18(20-13)21-17(25)10-2-1-3-11(8-10)22-15(23)6-7-16(22)24/h1-5,8-9H,6-7H2,(H2,19,26,27)(H,20,21,25).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 430.47 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 5215287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).