2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C18H16N4OS — CID 30844888

IUPAC2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCCc1ccccc1Nc1nn2c(=O)c3cc(C)ccc3nc2s1
InChIInChI=1S/C18H16N4OS/c1-3-12-6-4-5-7-14(12)19-17-21-22-16(23)13-10-11(2)8-9-15(13)20-18(22)24-17/h4-10H,3H2,1-2H3,(H,19,21)
InChIKeyHXJVHEARQRBQEW-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.92
Rot. Bonds3

About 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 30844888) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID30844888
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCCc1ccccc1Nc1nn2c(=O)c3cc(C)ccc3nc2s1
InChIInChI=1S/C18H16N4OS/c1-3-12-6-4-5-7-14(12)19-17-21-22-16(23)13-10-11(2)8-9-15(13)20-18(22)24-17/h4-10H,3H2,1-2H3,(H,19,21)
InChIKeyHXJVHEARQRBQEW-UHFFFAOYSA-N
XLogP3.92
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 30844888) is 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is CCc1ccccc1Nc1nn2c(=O)c3cc(C)ccc3nc2s1.
What is the InChIKey of 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is HXJVHEARQRBQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-3-12-6-4-5-7-14(12)19-17-21-22-16(23)13-10-11(2)8-9-15(13)20-18(22)24-17/h4-10H,3H2,1-2H3,(H,19,21).
What are the key properties of 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 336.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 30844888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).