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

C29H22Cl2N6O2S — CID 72544251

IUPAC(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C29H22Cl2N6O2S/c30-18-8-6-17(7-9-18)13-25-28(39)36-29(40-25)37-12-2-5-24(37)27(38)35-21-10-11-23-22(15-21)26(33-16-32-23)34-20-4-1-3-19(31)14-20/h1,3-4,6-11,13-16,24H,2,5,12H2,(H,35,38)(H,32,33,34)/b25-13+/t24-/m0/s1
InChIKeyNOQCGSHSQWSZGC-ZHIQAQTNSA-N
MW589.51 g/mol
LogP6.75
Rot. Bonds5

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

(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 72544251) has the molecular formula C29H22Cl2N6O2S and a molecular weight of 589.51 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID72544251
Molecular FormulaC29H22Cl2N6O2S
Molecular Weight589.51 g/mol
Exact Mass588.09
IUPAC Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C29H22Cl2N6O2S/c30-18-8-6-17(7-9-18)13-25-28(39)36-29(40-25)37-12-2-5-24(37)27(38)35-21-10-11-23-22(15-21)26(33-16-32-23)34-20-4-1-3-19(31)14-20/h1,3-4,6-11,13-16,24H,2,5,12H2,(H,35,38)(H,32,33,34)/b25-13+/t24-/m0/s1
InChIKeyNOQCGSHSQWSZGC-ZHIQAQTNSA-N
XLogP6.75
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 72544251) is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is NOQCGSHSQWSZGC-ZHIQAQTNSA-N. The full InChI is InChI=1S/C29H22Cl2N6O2S/c30-18-8-6-17(7-9-18)13-25-28(39)36-29(40-25)37-12-2-5-24(37)27(38)35-21-10-11-23-22(15-21)26(33-16-32-23)34-20-4-1-3-19(31)14-20/h1,3-4,6-11,13-16,24H,2,5,12H2,(H,35,38)(H,32,33,34)/b25-13+/t24-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 589.51 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72544251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).