2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C28H22ClN7O2S — CID 141398302

About 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 141398302) has the molecular formula C28H22ClN7O2S and a molecular weight of 556.05 g/mol. Its IUPAC name is 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 141398302
• Molecular Formula: C28H22ClN7O2S
• Molecular Weight: 556.05 g/mol
• Exact Mass: 555.12
• IUPAC Name: 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)C1(c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)CCCN1C1=NC(=O)C(=Cc2cccnc2)S1
• InChI: InChI=1S/C28H22ClN7O2S/c29-19-5-1-6-20(14-19)34-24-21-13-18(7-8-22(21)32-16-33-24)28(26(30)38)9-3-11-36(28)27-35-25(37)23(39-27)12-17-4-2-10-31-15-17/h1-2,4-8,10,12-16H,3,9,11H2,(H2,30,38)(H,32,33,34)
• InChIKey: IWAONBWXZVMUJK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 126.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.05
LogP ≤ 5	4.87
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 141398302) is 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is NC(=O)C1(c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)CCCN1C1=NC(=O)C(=Cc2cccnc2)S1.

What is the InChIKey of 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is IWAONBWXZVMUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O2S/c29-19-5-1-6-20(14-19)34-24-21-13-18(7-8-22(21)32-16-33-24)28(26(30)38)9-3-11-36(28)27-35-25(37)23(39-27)12-17-4-2-10-31-15-17/h1-2,4-8,10,12-16H,3,9,11H2,(H2,30,38)(H,32,33,34).

What are the key properties of 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 556.05 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 141398302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).