3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one

C23H17N3O2S — CID 12933018

IUPAC3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one
SMILESCCOc1ccc2nc(-n3c(-c4ccccc4)nc4ccccc4c3=O)sc2c1
InChIInChI=1S/C23H17N3O2S/c1-2-28-16-12-13-19-20(14-16)29-23(25-19)26-21(15-8-4-3-5-9-15)24-18-11-7-6-10-17(18)22(26)27/h3-14H,2H2,1H3
InChIKeyVGWPUESBTIGJAP-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.06
Rot. Bonds4

About 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one

3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one (PubChem CID 12933018) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one
PubChem CID12933018
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one
SMILESCCOc1ccc2nc(-n3c(-c4ccccc4)nc4ccccc4c3=O)sc2c1
InChIInChI=1S/C23H17N3O2S/c1-2-28-16-12-13-19-20(14-16)29-23(25-19)26-21(15-8-4-3-5-9-15)24-18-11-7-6-10-17(18)22(26)27/h3-14H,2H2,1H3
InChIKeyVGWPUESBTIGJAP-UHFFFAOYSA-N
XLogP5.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one?
The IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one (CID 12933018) is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one?
The canonical SMILES for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one is CCOc1ccc2nc(-n3c(-c4ccccc4)nc4ccccc4c3=O)sc2c1.
What is the InChIKey of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one?
The InChIKey is VGWPUESBTIGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-2-28-16-12-13-19-20(14-16)29-23(25-19)26-21(15-8-4-3-5-9-15)24-18-11-7-6-10-17(18)22(26)27/h3-14H,2H2,1H3.
What are the key properties of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one?
3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one has a molecular weight of 399.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylquinazolin-4-one is sourced from PubChem (CID 12933018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).