(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione

C24H20N4O2S — CID 97267744

IUPAC(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@H](NCc5cccnc5)C4=O)cc3)sc2c1
InChIInChI=1S/C24H20N4O2S/c1-15-4-9-19-21(11-15)31-23(27-19)17-5-7-18(8-6-17)28-22(29)12-20(24(28)30)26-14-16-3-2-10-25-13-16/h2-11,13,20,26H,12,14H2,1H3/t20-/m0/s1
InChIKeyNSDILQXXIVDHCU-FQEVSTJZSA-N
MW428.52 g/mol
LogP4.09
Rot. Bonds5

About (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione

(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione (PubChem CID 97267744) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
PubChem CID97267744
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@H](NCc5cccnc5)C4=O)cc3)sc2c1
InChIInChI=1S/C24H20N4O2S/c1-15-4-9-19-21(11-15)31-23(27-19)17-5-7-18(8-6-17)28-22(29)12-20(24(28)30)26-14-16-3-2-10-25-13-16/h2-11,13,20,26H,12,14H2,1H3/t20-/m0/s1
InChIKeyNSDILQXXIVDHCU-FQEVSTJZSA-N
XLogP4.09
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione (CID 97267744) is (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione is Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](NCc5cccnc5)C4=O)cc3)sc2c1.
What is the InChIKey of (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione?
The InChIKey is NSDILQXXIVDHCU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-15-4-9-19-21(11-15)31-23(27-19)17-5-7-18(8-6-17)28-22(29)12-20(24(28)30)26-14-16-3-2-10-25-13-16/h2-11,13,20,26H,12,14H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione?
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione has a molecular weight of 428.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 97267744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).