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

C19H15N3O3S2 — CID 2927301

IUPACN-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C19H15N3O3S2/c1-11(23)20-12-6-8-13(9-7-12)22-17(24)10-16(18(22)25)27-19-21-14-4-2-3-5-15(14)26-19/h2-9,16H,10H2,1H3,(H,20,23)
InChIKeyOEMQAAPWFOVTKD-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.68
Rot. Bonds4

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

N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 2927301) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID2927301
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC NameN-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C19H15N3O3S2/c1-11(23)20-12-6-8-13(9-7-12)22-17(24)10-16(18(22)25)27-19-21-14-4-2-3-5-15(14)26-19/h2-9,16H,10H2,1H3,(H,20,23)
InChIKeyOEMQAAPWFOVTKD-UHFFFAOYSA-N
XLogP3.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]sulfonylacetamide
CID 3343492
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
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
1-(4-acetamidophenyl)-N-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17119982
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2891000
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1338948
ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860550
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 2927301) is N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(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]acetamide?
The InChIKey is OEMQAAPWFOVTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-11(23)20-12-6-8-13(9-7-12)22-17(24)10-16(18(22)25)27-19-21-14-4-2-3-5-15(14)26-19/h2-9,16H,10H2,1H3,(H,20,23).
What are the key properties of N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]acetamide is sourced from PubChem (CID 2927301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).