3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione

C21H20N2O3S2 — CID 23996051

IUPAC3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(SC2CC(=O)N(c3nc4cc(C)ccc4s3)C2=O)c(C)c1
InChIInChI=1S/C21H20N2O3S2/c1-4-26-14-6-8-16(13(3)10-14)27-18-11-19(24)23(20(18)25)21-22-15-9-12(2)5-7-17(15)28-21/h5-10,18H,4,11H2,1-3H3
InChIKeyBLAWBRNTTSRNFJ-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.74
Rot. Bonds5

About 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione

3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione (PubChem CID 23996051) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione
PubChem CID23996051
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(SC2CC(=O)N(c3nc4cc(C)ccc4s3)C2=O)c(C)c1
InChIInChI=1S/C21H20N2O3S2/c1-4-26-14-6-8-16(13(3)10-14)27-18-11-19(24)23(20(18)25)21-22-15-9-12(2)5-7-17(15)28-21/h5-10,18H,4,11H2,1-3H3
InChIKeyBLAWBRNTTSRNFJ-UHFFFAOYSA-N
XLogP4.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.74
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

1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2871046
(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1338948
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1070828
(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 98089748
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2936653
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1212723
(3S)-1-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 711082
5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 1230316
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione (CID 23996051) is 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione is CCOc1ccc(SC2CC(=O)N(c3nc4cc(C)ccc4s3)C2=O)c(C)c1.
What is the InChIKey of 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is BLAWBRNTTSRNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-4-26-14-6-8-16(13(3)10-14)27-18-11-19(24)23(20(18)25)21-22-15-9-12(2)5-7-17(15)28-21/h5-10,18H,4,11H2,1-3H3.
What are the key properties of 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione?
3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 412.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2-methylphenyl)sulfanyl-1-(5-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 23996051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).