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

C29H28N4O3S — CID 44552562

IUPAC2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
SMILESCOc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIInChI=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
InChIKeyZIJIMHMKDXTURQ-UHFFFAOYSA-N
MW512.64 g/mol
LogP6.57
Rot. Bonds9

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 Name2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
PubChem CID44552562
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name2-[4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
SMILESCOc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIInChI=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
InChIKeyZIJIMHMKDXTURQ-UHFFFAOYSA-N
XLogP6.57
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).