2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C17H14N4OS — CID 6624956

IUPAC2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1cccc(C)c1Nc1nn2c(=O)c3ccccc3nc2s1
InChIInChI=1S/C17H14N4OS/c1-10-6-5-7-11(2)14(10)19-16-20-21-15(22)12-8-3-4-9-13(12)18-17(21)23-16/h3-9H,1-2H3,(H,19,20)
InChIKeyVDCMNTJCGQQXPI-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.66
Rot. Bonds2

About 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 6624956) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID6624956
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1cccc(C)c1Nc1nn2c(=O)c3ccccc3nc2s1
InChIInChI=1S/C17H14N4OS/c1-10-6-5-7-11(2)14(10)19-16-20-21-15(22)12-8-3-4-9-13(12)18-17(21)23-16/h3-9H,1-2H3,(H,19,20)
InChIKeyVDCMNTJCGQQXPI-UHFFFAOYSA-N
XLogP3.66
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 6624956) is 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is Cc1cccc(C)c1Nc1nn2c(=O)c3ccccc3nc2s1.
What is the InChIKey of 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is VDCMNTJCGQQXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-10-6-5-7-11(2)14(10)19-16-20-21-15(22)12-8-3-4-9-13(12)18-17(21)23-16/h3-9H,1-2H3,(H,19,20).
What are the key properties of 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 322.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 6624956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).