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

C24H19N3O2S2 — CID 98089748

IUPAC(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc2sc(-c3ccc(N4C(=O)C[C@H](Sc5ccc(N)cc5)C4=O)cc3)nc2c1
InChIInChI=1S/C24H19N3O2S2/c1-14-2-11-20-19(12-14)26-23(31-20)15-3-7-17(8-4-15)27-22(28)13-21(24(27)29)30-18-9-5-16(25)6-10-18/h2-12,21H,13,25H2,1H3/t21-/m0/s1
InChIKeyQZDLMIRUNBRTEU-NRFANRHFSA-N
MW445.57 g/mol
LogP5.28
Rot. Bonds4

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

(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 98089748) has the molecular formula C24H19N3O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
PubChem CID98089748
Molecular FormulaC24H19N3O2S2
Molecular Weight445.57 g/mol
Exact Mass445.09
IUPAC Name(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc2sc(-c3ccc(N4C(=O)C[C@H](Sc5ccc(N)cc5)C4=O)cc3)nc2c1
InChIInChI=1S/C24H19N3O2S2/c1-14-2-11-20-19(12-14)26-23(31-20)15-3-7-17(8-4-15)27-22(28)13-21(24(27)29)30-18-9-5-16(25)6-10-18/h2-12,21H,13,25H2,1H3/t21-/m0/s1
InChIKeyQZDLMIRUNBRTEU-NRFANRHFSA-N
XLogP5.28
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (CID 98089748) is (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is Cc1ccc2sc(-c3ccc(N4C(=O)C[C@H](Sc5ccc(N)cc5)C4=O)cc3)nc2c1.
What is the InChIKey of (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is QZDLMIRUNBRTEU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19N3O2S2/c1-14-2-11-20-19(12-14)26-23(31-20)15-3-7-17(8-4-15)27-22(28)13-21(24(27)29)30-18-9-5-16(25)6-10-18/h2-12,21H,13,25H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 445.57 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98089748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).