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

C35H27ClN6O2S — CID 72543781

IUPAC(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-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(-c2ccccc2)cc1
InChIInChI=1S/C35H27ClN6O2S/c36-25-8-4-9-26(19-25)39-32-28-20-27(15-16-29(28)37-21-38-32)40-33(43)30-10-5-17-42(30)35-41-34(44)31(45-35)18-22-11-13-24(14-12-22)23-6-2-1-3-7-23/h1-4,6-9,11-16,18-21,30H,5,10,17H2,(H,40,43)(H,37,38,39)/b31-18+/t30-/m0/s1
InChIKeyKXUXEQXPRVRWIF-HQUMBPMSSA-N
MW631.16 g/mol
LogP7.77
Rot. Bonds6

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

(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 72543781) has the molecular formula C35H27ClN6O2S and a molecular weight of 631.16 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID72543781
Molecular FormulaC35H27ClN6O2S
Molecular Weight631.16 g/mol
Exact Mass630.16
IUPAC Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-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(-c2ccccc2)cc1
InChIInChI=1S/C35H27ClN6O2S/c36-25-8-4-9-26(19-25)39-32-28-20-27(15-16-29(28)37-21-38-32)40-33(43)30-10-5-17-42(30)35-41-34(44)31(45-35)18-22-11-13-24(14-12-22)23-6-2-1-3-7-23/h1-4,6-9,11-16,18-21,30H,5,10,17H2,(H,40,43)(H,37,38,39)/b31-18+/t30-/m0/s1
InChIKeyKXUXEQXPRVRWIF-HQUMBPMSSA-N
XLogP7.77
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.16
LogP ≤ 57.77
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)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 72543781) is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-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(-c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KXUXEQXPRVRWIF-HQUMBPMSSA-N. The full InChI is InChI=1S/C35H27ClN6O2S/c36-25-8-4-9-26(19-25)39-32-28-20-27(15-16-29(28)37-21-38-32)40-33(43)30-10-5-17-42(30)35-41-34(44)31(45-35)18-22-11-13-24(14-12-22)23-6-2-1-3-7-23/h1-4,6-9,11-16,18-21,30H,5,10,17H2,(H,40,43)(H,37,38,39)/b31-18+/t30-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 631.16 g/mol, XLogP of 7.77, 6 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)-4-oxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72543781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).