2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole

C27H17N3S — CID 163686258

IUPAC2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C27H17N3S/c1-2-8-19(9-3-1)26-28-22-11-5-4-10-21(22)25(30-26)18-14-16-20(17-15-18)27-29-23-12-6-7-13-24(23)31-27/h1-17H
InChIKeyJPCWFRNXWPBWGP-UHFFFAOYSA-N
MW415.52 g/mol
LogP7.24
Rot. Bonds3

About 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole

2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole (PubChem CID 163686258) has the molecular formula C27H17N3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
PubChem CID163686258
Molecular FormulaC27H17N3S
Molecular Weight415.52 g/mol
Exact Mass415.11
IUPAC Name2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C27H17N3S/c1-2-8-19(9-3-1)26-28-22-11-5-4-10-21(22)25(30-26)18-14-16-20(17-15-18)27-29-23-12-6-7-13-24(23)31-27/h1-17H
InChIKeyJPCWFRNXWPBWGP-UHFFFAOYSA-N
XLogP7.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole (CID 163686258) is 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole?
The InChIKey is JPCWFRNXWPBWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3S/c1-2-8-19(9-3-1)26-28-22-11-5-4-10-21(22)25(30-26)18-14-16-20(17-15-18)27-29-23-12-6-7-13-24(23)31-27/h1-17H.
What are the key properties of 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole?
2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole has a molecular weight of 415.52 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 163686258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).