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

C16H12N4OS — CID 3238944

IUPAC2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIInChI=1S/C16H12N4OS/c1-10-5-4-6-11(9-10)17-15-19-20-14(21)12-7-2-3-8-13(12)18-16(20)22-15/h2-9H,1H3,(H,17,19)
InChIKeyLCVNTDGCWYGYIW-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.36
Rot. Bonds2

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

2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 3238944) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID3238944
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIInChI=1S/C16H12N4OS/c1-10-5-4-6-11(9-10)17-15-19-20-14(21)12-7-2-3-8-13(12)18-16(20)22-15/h2-9H,1H3,(H,17,19)
InChIKeyLCVNTDGCWYGYIW-UHFFFAOYSA-N
XLogP3.36
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 3238944) is 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is Cc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1.
What is the InChIKey of 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is LCVNTDGCWYGYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-10-5-4-6-11(9-10)17-15-19-20-14(21)12-7-2-3-8-13(12)18-16(20)22-15/h2-9H,1H3,(H,17,19).
What are the key properties of 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 308.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 3238944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).