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

C17H11IN2O2S2 — CID 1371712

IUPAC(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccccc1I
InChIInChI=1S/C17H11IN2O2S2/c18-10-5-1-3-7-12(10)20-15(21)9-14(16(20)22)24-17-19-11-6-2-4-8-13(11)23-17/h1-8,14H,9H2/t14-/m0/s1
InChIKeyVBDHCTISBWBOBC-AWEZNQCLSA-N
MW466.33 g/mol
LogP4.33
Rot. Bonds3

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

(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione (PubChem CID 1371712) has the molecular formula C17H11IN2O2S2 and a molecular weight of 466.33 g/mol. Its IUPAC name is (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione
PubChem CID1371712
Molecular FormulaC17H11IN2O2S2
Molecular Weight466.33 g/mol
Exact Mass465.93
IUPAC Name(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccccc1I
InChIInChI=1S/C17H11IN2O2S2/c18-10-5-1-3-7-12(10)20-15(21)9-14(16(20)22)24-17-19-11-6-2-4-8-13(11)23-17/h1-8,14H,9H2/t14-/m0/s1
InChIKeyVBDHCTISBWBOBC-AWEZNQCLSA-N
XLogP4.33
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 1045448
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2891000
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
(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1338948
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
1-(3,4-dimethylphenyl)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2871046
3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3520957
(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine
CID 98157282
2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
CID 118868834

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione (CID 1371712) is (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione is O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccccc1I.
What is the InChIKey of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione?
The InChIKey is VBDHCTISBWBOBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H11IN2O2S2/c18-10-5-1-3-7-12(10)20-15(21)9-14(16(20)22)24-17-19-11-6-2-4-8-13(11)23-17/h1-8,14H,9H2/t14-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione?
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione has a molecular weight of 466.33 g/mol, XLogP of 4.33, 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-(2-iodophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1371712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).