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

C17H13N3O2S — CID 14491439

IUPAC2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1ccc(OCc2nn3c(=O)c4ccccc4nc3s2)cc1
InChIInChI=1S/C17H13N3O2S/c1-11-6-8-12(9-7-11)22-10-15-19-20-16(21)13-4-2-3-5-14(13)18-17(20)23-15/h2-9H,10H2,1H3
InChIKeyJDNRALNYJDZPQR-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.19
Rot. Bonds3

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

2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 14491439) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID14491439
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1ccc(OCc2nn3c(=O)c4ccccc4nc3s2)cc1
InChIInChI=1S/C17H13N3O2S/c1-11-6-8-12(9-7-11)22-10-15-19-20-16(21)13-4-2-3-5-14(13)18-17(20)23-15/h2-9H,10H2,1H3
InChIKeyJDNRALNYJDZPQR-UHFFFAOYSA-N
XLogP3.19
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[2-(2-fluorophenoxy)ethyl]sulfanyl}quinazolin-4(1H)-one
CID 135435929
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 135517773
Smr000111404
CID 135449239
3-[(E)-(4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6859245
3-amino-2-[(3-methylphenoxy)methyl]-4(3H)-quinazolinone
CID 804944
3-Amino-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 827892
N-(2-methyl-4-oxoquinazolin-3-yl)-4-propoxybenzamide
CID 3237593
3-[(4-butoxybenzyl)amino]-2-methylquinazolin-4(3H)-one
CID 3242716
{5-Oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-(4-ethoxybenzamido)benzoate
CID 16027369
2-[2-(3-methoxyphenoxy)ethylsulfanyl]-1H-quinazolin-4-one
CID 135423687
2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 136741685
(E)-2-methyl-3-((1-(5-methylfuran-2-yl)ethylidene)amino)quinazolin-4(3H)-one
CID 6859095

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 14491439) is 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is Cc1ccc(OCc2nn3c(=O)c4ccccc4nc3s2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is JDNRALNYJDZPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-11-6-8-12(9-7-11)22-10-15-19-20-16(21)13-4-2-3-5-14(13)18-17(20)23-15/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 323.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 14491439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).