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

C18H15N3O2S — CID 14709603

IUPAC2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1ccc(OCc2nn3c(=O)c4ccccc4nc3s2)cc1C
InChIInChI=1S/C18H15N3O2S/c1-11-7-8-13(9-12(11)2)23-10-16-20-21-17(22)14-5-3-4-6-15(14)19-18(21)24-16/h3-9H,10H2,1-2H3
InChIKeyPDZIEJPNYSKMGV-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.50
Rot. Bonds3

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

2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 14709603) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID14709603
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1ccc(OCc2nn3c(=O)c4ccccc4nc3s2)cc1C
InChIInChI=1S/C18H15N3O2S/c1-11-7-8-13(9-12(11)2)23-10-16-20-21-17(22)14-5-3-4-6-15(14)19-18(21)24-16/h3-9H,10H2,1-2H3
InChIKeyPDZIEJPNYSKMGV-UHFFFAOYSA-N
XLogP3.50
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 14709603) is 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is Cc1ccc(OCc2nn3c(=O)c4ccccc4nc3s2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is PDZIEJPNYSKMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-11-7-8-13(9-12(11)2)23-10-16-20-21-17(22)14-5-3-4-6-15(14)19-18(21)24-16/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 337.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 14709603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).