(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione

C18H13ClN2O2S — CID 1079268

IUPAC(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C18H13ClN2O2S/c19-13-7-5-11(6-8-13)9-12-10-16(22)21(17(12)23)18-20-14-3-1-2-4-15(14)24-18/h1-8,12H,9-10H2/t12-/m0/s1
InChIKeyZLBZRCBDQAZUDB-LBPRGKRZSA-N
MW356.83 g/mol
LogP4.07
Rot. Bonds3

About (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione

(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 1079268) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
PubChem CID1079268
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC Name(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C18H13ClN2O2S/c19-13-7-5-11(6-8-13)9-12-10-16(22)21(17(12)23)18-20-14-3-1-2-4-15(14)24-18/h1-8,12H,9-10H2/t12-/m0/s1
InChIKeyZLBZRCBDQAZUDB-LBPRGKRZSA-N
XLogP4.07
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 3133545
3-[(4-chlorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione
CID 2940398
3-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpyrrolidine-2,5-dione
CID 2956902
(3S)-3-[(4-chlorophenyl)methyl]-1-pyridin-2-ylpyrrolidine-2,5-dione
CID 846260
3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2868769
(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
CID 1091337
(3S)-3-benzyl-1-quinolin-2-ylpyrrolidine-2,5-dione
CID 744203
(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 7335607
3-benzyl-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 3522082
(3R)-1-(2-chloro-3-methylphenyl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 797214
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione (CID 1079268) is (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione is O=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1nc2ccccc2s1.
What is the InChIKey of (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is ZLBZRCBDQAZUDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c19-13-7-5-11(6-8-13)9-12-10-16(22)21(17(12)23)18-20-14-3-1-2-4-15(14)24-18/h1-8,12H,9-10H2/t12-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione?
(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 356.83 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1079268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).