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

C17H13ClN4OS — CID 53209788

IUPAC8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1cc(C)cc(Nc2nn3c(=O)c4ccc(Cl)cc4nc3s2)c1
InChIInChI=1S/C17H13ClN4OS/c1-9-5-10(2)7-12(6-9)19-16-21-22-15(23)13-4-3-11(18)8-14(13)20-17(22)24-16/h3-8H,1-2H3,(H,19,21)
InChIKeyKZGOTGYTRCBKOF-UHFFFAOYSA-N
MW356.84 g/mol
LogP4.32
Rot. Bonds2

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

8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 53209788) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID53209788
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCc1cc(C)cc(Nc2nn3c(=O)c4ccc(Cl)cc4nc3s2)c1
InChIInChI=1S/C17H13ClN4OS/c1-9-5-10(2)7-12(6-9)19-16-21-22-15(23)13-4-3-11(18)8-14(13)20-17(22)24-16/h3-8H,1-2H3,(H,19,21)
InChIKeyKZGOTGYTRCBKOF-UHFFFAOYSA-N
XLogP4.32
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 53209788) is 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is Cc1cc(C)cc(Nc2nn3c(=O)c4ccc(Cl)cc4nc3s2)c1.
What is the InChIKey of 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is KZGOTGYTRCBKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-9-5-10(2)7-12(6-9)19-16-21-22-15(23)13-4-3-11(18)8-14(13)20-17(22)24-16/h3-8H,1-2H3,(H,19,21).
What are the key properties of 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 356.84 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3,5-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 53209788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).