N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide

C19H15N3O5S3 — CID 3343492

IUPACN-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C19H15N3O5S3/c1-11(23)21-30(26,27)13-8-6-12(7-9-13)22-17(24)10-16(18(22)25)29-19-20-14-4-2-3-5-15(14)28-19/h2-9,16H,10H2,1H3,(H,21,23)
InChIKeyHXNXOGLONLYGJB-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.55
Rot. Bonds5

About N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide

N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide (PubChem CID 3343492) has the molecular formula C19H15N3O5S3 and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide
PubChem CID3343492
Molecular FormulaC19H15N3O5S3
Molecular Weight461.55 g/mol
Exact Mass461.02
IUPAC NameN-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C19H15N3O5S3/c1-11(23)21-30(26,27)13-8-6-12(7-9-13)22-17(24)10-16(18(22)25)29-19-20-14-4-2-3-5-15(14)28-19/h2-9,16H,10H2,1H3,(H,21,23)
InChIKeyHXNXOGLONLYGJB-UHFFFAOYSA-N
XLogP2.55
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 2927301
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 163532213
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione
CID 1371712
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 1045448
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2891000
(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1338948
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
CID 680996
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
CID 125117682
N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide
CID 5105789

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide (CID 3343492) is N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide?
The InChIKey is HXNXOGLONLYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S3/c1-11(23)21-30(26,27)13-8-6-12(7-9-13)22-17(24)10-16(18(22)25)29-19-20-14-4-2-3-5-15(14)28-19/h2-9,16H,10H2,1H3,(H,21,23).
What are the key properties of N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide?
N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide has a molecular weight of 461.55 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 3343492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).