2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole

C29H28N4O3S — CID 44552562

About 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole

2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole (PubChem CID 44552562) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
• PubChem CID: 44552562
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
• SMILES: COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C29H28N4O3S/c1-34-25-17-22-24(18-26(25)35-16-6-15-33-13-4-5-14-33)30-19-31-28(22)36-21-11-9-20(10-12-21)29-32-23-7-2-3-8-27(23)37-29/h2-3,7-12,17-19H,4-6,13-16H2,1H3
• InChIKey: ZIJIMHMKDXTURQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 69.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole (CID 44552562) is 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole is COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?

The InChIKey is ZIJIMHMKDXTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-34-25-17-22-24(18-26(25)35-16-6-15-33-13-4-5-14-33)30-19-31-28(22)36-21-11-9-20(10-12-21)29-32-23-7-2-3-8-27(23)37-29/h2-3,7-12,17-19H,4-6,13-16H2,1H3.

What are the key properties of 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?

2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole has a molecular weight of 512.64 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 44552562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).