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

C29H24ClN7O2S — CID 72544015

IUPAC(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cccc(/C=C2/SC(N3CCC[C@H]3C(=O)Nc3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)=NC2=O)n1
InChIInChI=1S/C29H24ClN7O2S/c1-17-5-2-7-20(33-17)15-25-28(39)36-29(40-25)37-12-4-9-24(37)27(38)35-21-10-11-23-22(14-21)26(32-16-31-23)34-19-8-3-6-18(30)13-19/h2-3,5-8,10-11,13-16,24H,4,9,12H2,1H3,(H,35,38)(H,31,32,34)/b25-15+/t24-/m0/s1
InChIKeyZOAWPYPFXKPVCV-SFFGGSCWSA-N
MW570.08 g/mol
LogP5.80
Rot. Bonds5

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

(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 72544015) has the molecular formula C29H24ClN7O2S and a molecular weight of 570.08 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID72544015
Molecular FormulaC29H24ClN7O2S
Molecular Weight570.08 g/mol
Exact Mass569.14
IUPAC Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cccc(/C=C2/SC(N3CCC[C@H]3C(=O)Nc3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)=NC2=O)n1
InChIInChI=1S/C29H24ClN7O2S/c1-17-5-2-7-20(33-17)15-25-28(39)36-29(40-25)37-12-4-9-24(37)27(38)35-21-10-11-23-22(14-21)26(32-16-31-23)34-19-8-3-6-18(30)13-19/h2-3,5-8,10-11,13-16,24H,4,9,12H2,1H3,(H,35,38)(H,31,32,34)/b25-15+/t24-/m0/s1
InChIKeyZOAWPYPFXKPVCV-SFFGGSCWSA-N
XLogP5.80
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.08
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide 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 (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 72544015) is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is Cc1cccc(/C=C2/SC(N3CCC[C@H]3C(=O)Nc3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)=NC2=O)n1.
What is the InChIKey of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZOAWPYPFXKPVCV-SFFGGSCWSA-N. The full InChI is InChI=1S/C29H24ClN7O2S/c1-17-5-2-7-20(33-17)15-25-28(39)36-29(40-25)37-12-4-9-24(37)27(38)35-21-10-11-23-22(14-21)26(32-16-31-23)34-19-8-3-6-18(30)13-19/h2-3,5-8,10-11,13-16,24H,4,9,12H2,1H3,(H,35,38)(H,31,32,34)/b25-15+/t24-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 570.08 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72544015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).