2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide

C26H21N3O3S2 — CID 23803944

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
SMILESO=C1CC(N(Cc2ccccc2)C(=O)CSc2nc3ccccc3s2)C(=O)N1c1ccccc1
InChIInChI=1S/C26H21N3O3S2/c30-23-15-21(25(32)29(23)19-11-5-2-6-12-19)28(16-18-9-3-1-4-10-18)24(31)17-33-26-27-20-13-7-8-14-22(20)34-26/h1-14,21H,15-17H2
InChIKeyJTTIPTWLRLTYLJ-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.75
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide (PubChem CID 23803944) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
PubChem CID23803944
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
SMILESO=C1CC(N(Cc2ccccc2)C(=O)CSc2nc3ccccc3s2)C(=O)N1c1ccccc1
InChIInChI=1S/C26H21N3O3S2/c30-23-15-21(25(32)29(23)19-11-5-2-6-12-19)28(16-18-9-3-1-4-10-18)24(31)17-33-26-27-20-13-7-8-14-22(20)34-26/h1-14,21H,15-17H2
InChIKeyJTTIPTWLRLTYLJ-UHFFFAOYSA-N
XLogP4.75
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenylacetamide
CID 23943061
N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23832747
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 23972949
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
CID 125117682
N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23972954
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
N-[(2-chlorophenyl)methyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenylacetamide
CID 23887054
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-benzyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23861160
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]butanamide
CID 23859290
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide (CID 23803944) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide is O=C1CC(N(Cc2ccccc2)C(=O)CSc2nc3ccccc3s2)C(=O)N1c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide?
The InChIKey is JTTIPTWLRLTYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c30-23-15-21(25(32)29(23)19-11-5-2-6-12-19)28(16-18-9-3-1-4-10-18)24(31)17-33-26-27-20-13-7-8-14-22(20)34-26/h1-14,21H,15-17H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide has a molecular weight of 487.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 23803944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).