10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione

C15H9ClFN3O2S — CID 5303535

IUPAC10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESO=C1CC(c2c(F)cccc2Cl)c2c(n3ccsc3nc2=O)N1
InChIInChI=1S/C15H9ClFN3O2S/c16-8-2-1-3-9(17)11(8)7-6-10(21)18-13-12(7)14(22)19-15-20(13)4-5-23-15/h1-5,7H,6H2,(H,18,21)
InChIKeyFOZMUUKYRXKXNI-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.02
Rot. Bonds1

About 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione

10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (PubChem CID 5303535) has the molecular formula C15H9ClFN3O2S and a molecular weight of 349.77 g/mol. Its IUPAC name is 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.

Molecular Properties

Compound Name10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
PubChem CID5303535
Molecular FormulaC15H9ClFN3O2S
Molecular Weight349.77 g/mol
Exact Mass349.01
IUPAC Name10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESO=C1CC(c2c(F)cccc2Cl)c2c(n3ccsc3nc2=O)N1
InChIInChI=1S/C15H9ClFN3O2S/c16-8-2-1-3-9(17)11(8)7-6-10(21)18-13-12(7)14(22)19-15-20(13)4-5-23-15/h1-5,7H,6H2,(H,18,21)
InChIKeyFOZMUUKYRXKXNI-UHFFFAOYSA-N
XLogP3.02
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The IUPAC name of 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (CID 5303535) is 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.
What is the SMILES notation for 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The canonical SMILES for 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is O=C1CC(c2c(F)cccc2Cl)c2c(n3ccsc3nc2=O)N1.
What is the InChIKey of 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The InChIKey is FOZMUUKYRXKXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O2S/c16-8-2-1-3-9(17)11(8)7-6-10(21)18-13-12(7)14(22)19-15-20(13)4-5-23-15/h1-5,7H,6H2,(H,18,21).
What are the key properties of 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione has a molecular weight of 349.77 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-6-fluorophenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is sourced from PubChem (CID 5303535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).