(5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C27H21BrN2O5S — CID 94483843

About (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 94483843) has the molecular formula C27H21BrN2O5S and a molecular weight of 565.45 g/mol. Its IUPAC name is (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 94483843
• Molecular Formula: C27H21BrN2O5S
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.04
• IUPAC Name: (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(OC)c(C)c4)[C@@H]3c3cccc(Br)c3)sc2c1
• InChI: InChI=1S/C27H21BrN2O5S/c1-14-11-16(7-10-20(14)35-3)24(31)22-23(15-5-4-6-17(28)12-15)30(26(33)25(22)32)27-29-19-9-8-18(34-2)13-21(19)36-27/h4-13,23,31H,1-3H3/t23-/m0/s1
• InChIKey: DPMWTKALXRFBKJ-QHCPKHFHSA-N
• XLogP: 6.01
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	6.01
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)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 94483843) is (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(OC)c(C)c4)[C@@H]3c3cccc(Br)c3)sc2c1.

What is the InChIKey of (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is DPMWTKALXRFBKJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21BrN2O5S/c1-14-11-16(7-10-20(14)35-3)24(31)22-23(15-5-4-6-17(28)12-15)30(26(33)25(22)32)27-29-19-9-8-18(34-2)13-21(19)36-27/h4-13,23,31H,1-3H3/t23-/m0/s1.

What are the key properties of (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 565.45 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 94483843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).