(2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide

C28H21BrClN7O2S — CID 72543784

About (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 72543784) has the molecular formula C28H21BrClN7O2S and a molecular weight of 634.95 g/mol. Its IUPAC name is (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 72543784
• Molecular Formula: C28H21BrClN7O2S
• Molecular Weight: 634.95 g/mol
• Exact Mass: 633.03
• IUPAC Name: (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
• SMILES: O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccc(Br)n1
• InChI: InChI=1S/C28H21BrClN7O2S/c29-24-8-2-6-18(33-24)14-23-27(39)36-28(40-23)37-11-3-7-22(37)26(38)35-19-9-10-21-20(13-19)25(32-15-31-21)34-17-5-1-4-16(30)12-17/h1-2,4-6,8-10,12-15,22H,3,7,11H2,(H,35,38)(H,31,32,34)/b23-14+/t22-/m0/s1
• InChIKey: QTDIMPXNGJZOMX-DHNIJCFSSA-N
• XLogP: 6.26
• TPSA: 112.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.95
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide (CID 72543784) is (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide is O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccc(Br)n1.

What is the InChIKey of (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?

The InChIKey is QTDIMPXNGJZOMX-DHNIJCFSSA-N. The full InChI is InChI=1S/C28H21BrClN7O2S/c29-24-8-2-6-18(33-24)14-23-27(39)36-28(40-23)37-11-3-7-22(37)26(38)35-19-9-10-21-20(13-19)25(32-15-31-21)34-17-5-1-4-16(30)12-17/h1-2,4-6,8-10,12-15,22H,3,7,11H2,(H,35,38)(H,31,32,34)/b23-14+/t22-/m0/s1.

What are the key properties of (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 634.95 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72543784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).