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

C29H22BrClN6O2S — CID 72544252

IUPAC(2S)-1-[(5E)-5-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccccc1Br
InChIInChI=1S/C29H22BrClN6O2S/c30-22-8-2-1-5-17(22)13-25-28(39)36-29(40-25)37-12-4-9-24(37)27(38)35-20-10-11-23-21(15-20)26(33-16-32-23)34-19-7-3-6-18(31)14-19/h1-3,5-8,10-11,13-16,24H,4,9,12H2,(H,35,38)(H,32,33,34)/b25-13+/t24-/m0/s1
InChIKeyHORXBXIAVZZWRK-ZHIQAQTNSA-N
MW633.96 g/mol
LogP6.86
Rot. Bonds5

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

(2S)-1-[(5E)-5-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 72544252) has the molecular formula C29H22BrClN6O2S and a molecular weight of 633.96 g/mol. Its IUPAC name is (2S)-1-[(5E)-5-[(2-bromophenyl)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-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID72544252
Molecular FormulaC29H22BrClN6O2S
Molecular Weight633.96 g/mol
Exact Mass632.04
IUPAC Name(2S)-1-[(5E)-5-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccccc1Br
InChIInChI=1S/C29H22BrClN6O2S/c30-22-8-2-1-5-17(22)13-25-28(39)36-29(40-25)37-12-4-9-24(37)27(38)35-20-10-11-23-21(15-20)26(33-16-32-23)34-19-7-3-6-18(31)14-19/h1-3,5-8,10-11,13-16,24H,4,9,12H2,(H,35,38)(H,32,33,34)/b25-13+/t24-/m0/s1
InChIKeyHORXBXIAVZZWRK-ZHIQAQTNSA-N
XLogP6.86
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.96
LogP ≤ 56.86
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)-1-[(5E)-5-[(2-bromophenyl)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-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide (CID 72544252) is (2S)-1-[(5E)-5-[(2-bromophenyl)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-[(2-bromophenyl)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-[(2-bromophenyl)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/c1ccccc1Br.
What is the InChIKey of (2S)-1-[(5E)-5-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is HORXBXIAVZZWRK-ZHIQAQTNSA-N. The full InChI is InChI=1S/C29H22BrClN6O2S/c30-22-8-2-1-5-17(22)13-25-28(39)36-29(40-25)37-12-4-9-24(37)27(38)35-20-10-11-23-21(15-20)26(33-16-32-23)34-19-7-3-6-18(31)14-19/h1-3,5-8,10-11,13-16,24H,4,9,12H2,(H,35,38)(H,32,33,34)/b25-13+/t24-/m0/s1.
What are the key properties of (2S)-1-[(5E)-5-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(5E)-5-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 633.96 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5E)-5-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72544252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).