(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione

C18H14N2O2S2 — CID 1038336

IUPAC(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C18H14N2O2S2/c1-11-6-8-12(9-7-11)20-16(21)10-15(17(20)22)24-18-19-13-4-2-3-5-14(13)23-18/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyKTSGGFREOYZZAP-HNNXBMFYSA-N
MW354.46 g/mol
LogP4.03
Rot. Bonds3

About (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione

(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 1038336) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID1038336
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C18H14N2O2S2/c1-11-6-8-12(9-7-11)20-16(21)10-15(17(20)22)24-18-19-13-4-2-3-5-14(13)23-18/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyKTSGGFREOYZZAP-HNNXBMFYSA-N
XLogP4.03
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
1-[4-[[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 163532213
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-(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
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2871046
(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 98089748
(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078930
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 4570698

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 1038336) is (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](Sc3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is KTSGGFREOYZZAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c1-11-6-8-12(9-7-11)20-16(21)10-15(17(20)22)24-18-19-13-4-2-3-5-14(13)23-18/h2-9,15H,10H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 354.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1038336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).