(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

C21H20N2O4S2 — CID 1338948

IUPAC(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H](Sc3nc4ccc(OCC)cc4s3)C2=O)cc1
InChIInChI=1S/C21H20N2O4S2/c1-3-26-14-7-5-13(6-8-14)23-19(24)12-18(20(23)25)29-21-22-16-10-9-15(27-4-2)11-17(16)28-21/h5-11,18H,3-4,12H2,1-2H3/t18-/m1/s1
InChIKeySDFIPMIGUKEEOE-GOSISDBHSA-N
MW428.54 g/mol
LogP4.52
Rot. Bonds7

About (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 1338948) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID1338948
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H](Sc3nc4ccc(OCC)cc4s3)C2=O)cc1
InChIInChI=1S/C21H20N2O4S2/c1-3-26-14-7-5-13(6-8-14)23-19(24)12-18(20(23)25)29-21-22-16-10-9-15(27-4-2)11-17(16)28-21/h5-11,18H,3-4,12H2,1-2H3/t18-/m1/s1
InChIKeySDFIPMIGUKEEOE-GOSISDBHSA-N
XLogP4.52
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2871046
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
(3S)-1-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 711082
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23861158
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1070828
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314
N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 2927301
1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 163532213
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2891000
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione
CID 23996051

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 1338948) is (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@@H](Sc3nc4ccc(OCC)cc4s3)C2=O)cc1.
What is the InChIKey of (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is SDFIPMIGUKEEOE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-3-26-14-7-5-13(6-8-14)23-19(24)12-18(20(23)25)29-21-22-16-10-9-15(27-4-2)11-17(16)28-21/h5-11,18H,3-4,12H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 428.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1338948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).