(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C30H29N3O4S — CID 27305286

About (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 27305286) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 27305286
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccncc4)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1
• InChI: InChI=1S/C30H29N3O4S/c1-17(2)10-13-37-22-7-5-6-21(16-22)26-24(27(34)20-8-11-31-12-9-20)28(35)29(36)33(26)30-32-25-19(4)14-18(3)15-23(25)38-30/h5-9,11-12,14-17,26,34H,10,13H2,1-4H3/t26-/m0/s1
• InChIKey: PRZDVRPJENXCOQ-SANMLTNESA-N
• XLogP: 6.36
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 27305286) is (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccncc4)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1.

What is the InChIKey of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is PRZDVRPJENXCOQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-17(2)10-13-37-22-7-5-6-21(16-22)26-24(27(34)20-8-11-31-12-9-20)28(35)29(36)33(26)30-32-25-19(4)14-18(3)15-23(25)38-30/h5-9,11-12,14-17,26,34H,10,13H2,1-4H3/t26-/m0/s1.

What are the key properties of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 527.65 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 27305286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).