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

C16H11FN4OS — CID 53209795

IUPAC8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1cccc(Nc2nn3c(=O)c4ccc(F)cc4nc3s2)c1
InChIInChI=1S/C16H11FN4OS/c1-9-3-2-4-11(7-9)18-15-20-21-14(22)12-6-5-10(17)8-13(12)19-16(21)23-15/h2-8H,1H3,(H,18,20)
InChIKeyXKBLWUGLJGLXRA-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.50
Rot. Bonds2

About 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 53209795) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID53209795
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1cccc(Nc2nn3c(=O)c4ccc(F)cc4nc3s2)c1
InChIInChI=1S/C16H11FN4OS/c1-9-3-2-4-11(7-9)18-15-20-21-14(22)12-6-5-10(17)8-13(12)19-16(21)23-15/h2-8H,1H3,(H,18,20)
InChIKeyXKBLWUGLJGLXRA-UHFFFAOYSA-N
XLogP3.50
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dimethylanilino)-8-fluoro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 53209799
8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 53209788
N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
CID 18592760
2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 6626180
N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
CID 50762138
3-(2-bromophenyl)-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 18874536
2-(2-ethylanilino)-7-methyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 30844888
N-(4-methylcyclohexyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
CID 46507398
2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 22589784
3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 50762078
5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one
CID 27443539
N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
CID 50762098

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 53209795) is 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is Cc1cccc(Nc2nn3c(=O)c4ccc(F)cc4nc3s2)c1.
What is the InChIKey of 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is XKBLWUGLJGLXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c1-9-3-2-4-11(7-9)18-15-20-21-14(22)12-6-5-10(17)8-13(12)19-16(21)23-15/h2-8H,1H3,(H,18,20).
What are the key properties of 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 326.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 53209795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).