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

C16H12N4O2S — CID 6626180

IUPAC2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCOc1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1
InChIInChI=1S/C16H12N4O2S/c1-22-11-8-6-10(7-9-11)17-15-19-20-14(21)12-4-2-3-5-13(12)18-16(20)23-15/h2-9H,1H3,(H,17,19)
InChIKeySMDUPHOLOSNTHZ-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.06
Rot. Bonds3

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

2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 6626180) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID6626180
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCOc1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1
InChIInChI=1S/C16H12N4O2S/c1-22-11-8-6-10(7-9-11)17-15-19-20-14(21)12-4-2-3-5-13(12)18-16(20)23-15/h2-9H,1H3,(H,17,19)
InChIKeySMDUPHOLOSNTHZ-UHFFFAOYSA-N
XLogP3.06
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 6626180) is 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is COc1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is SMDUPHOLOSNTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-22-11-8-6-10(7-9-11)17-15-19-20-14(21)12-4-2-3-5-13(12)18-16(20)23-15/h2-9H,1H3,(H,17,19).
What are the key properties of 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 324.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 6626180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).