2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C18H15N3OS — CID 17349773

IUPAC2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCC(C)c1ccc(-c2nn3c(=O)c4ccccc4nc3s2)cc1
InChIInChI=1S/C18H15N3OS/c1-11(2)12-7-9-13(10-8-12)16-20-21-17(22)14-5-3-4-6-15(14)19-18(21)23-16/h3-11H,1-2H3
InChIKeyHWLIVZWTNVELOF-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.09
Rot. Bonds2

About 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 17349773) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID17349773
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCC(C)c1ccc(-c2nn3c(=O)c4ccccc4nc3s2)cc1
InChIInChI=1S/C18H15N3OS/c1-11(2)12-7-9-13(10-8-12)16-20-21-17(22)14-5-3-4-6-15(14)19-18(21)23-16/h3-11H,1-2H3
InChIKeyHWLIVZWTNVELOF-UHFFFAOYSA-N
XLogP4.09
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 17349773) is 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is CC(C)c1ccc(-c2nn3c(=O)c4ccccc4nc3s2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is HWLIVZWTNVELOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-11(2)12-7-9-13(10-8-12)16-20-21-17(22)14-5-3-4-6-15(14)19-18(21)23-16/h3-11H,1-2H3.
What are the key properties of 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 321.41 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 17349773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).