(4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

C15H7BrFN3OS — CID 1037965

IUPAC(4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESO=c1/c(=C\c2cccc(F)c2)sc2nc3cc(Br)cnc3n12
InChIInChI=1S/C15H7BrFN3OS/c16-9-6-11-13(18-7-9)20-14(21)12(22-15(20)19-11)5-8-2-1-3-10(17)4-8/h1-7H/b12-5+
InChIKeyHXYDPDZUDPDQSU-LFYBBSHMSA-N
MW376.21 g/mol
LogP2.75
Rot. Bonds1

About (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

(4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (PubChem CID 1037965) has the molecular formula C15H7BrFN3OS and a molecular weight of 376.21 g/mol. Its IUPAC name is (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.

Molecular Properties

Compound Name(4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
PubChem CID1037965
Molecular FormulaC15H7BrFN3OS
Molecular Weight376.21 g/mol
Exact Mass374.95
IUPAC Name(4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESO=c1/c(=C\c2cccc(F)c2)sc2nc3cc(Br)cnc3n12
InChIInChI=1S/C15H7BrFN3OS/c16-9-6-11-13(18-7-9)20-14(21)12(22-15(20)19-11)5-8-2-1-3-10(17)4-8/h1-7H/b12-5+
InChIKeyHXYDPDZUDPDQSU-LFYBBSHMSA-N
XLogP2.75
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The IUPAC name of (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (CID 1037965) is (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.
What is the SMILES notation for (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The canonical SMILES for (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is O=c1/c(=C\c2cccc(F)c2)sc2nc3cc(Br)cnc3n12.
What is the InChIKey of (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The InChIKey is HXYDPDZUDPDQSU-LFYBBSHMSA-N. The full InChI is InChI=1S/C15H7BrFN3OS/c16-9-6-11-13(18-7-9)20-14(21)12(22-15(20)19-11)5-8-2-1-3-10(17)4-8/h1-7H/b12-5+.
What are the key properties of (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
(4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one has a molecular weight of 376.21 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-10-bromo-4-[(3-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is sourced from PubChem (CID 1037965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).