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

C15H7BrFN3OS — CID 1001437

IUPAC(4Z)-10-bromo-4-[(4-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/c2ccc(F)cc2)sc2nc3cc(Br)cnc3n12
InChIInChI=1S/C15H7BrFN3OS/c16-9-6-11-13(18-7-9)20-14(21)12(22-15(20)19-11)5-8-1-3-10(17)4-2-8/h1-7H/b12-5-
InChIKeyPNGQACYVXTZFQB-XGICHPGQSA-N
MW376.21 g/mol
LogP2.75
Rot. Bonds1

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

(4Z)-10-bromo-4-[(4-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (PubChem CID 1001437) has the molecular formula C15H7BrFN3OS and a molecular weight of 376.21 g/mol. Its IUPAC name is (4Z)-10-bromo-4-[(4-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(4Z)-10-bromo-4-[(4-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
PubChem CID1001437
Molecular FormulaC15H7BrFN3OS
Molecular Weight376.21 g/mol
Exact Mass374.95
IUPAC Name(4Z)-10-bromo-4-[(4-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/c2ccc(F)cc2)sc2nc3cc(Br)cnc3n12
InChIInChI=1S/C15H7BrFN3OS/c16-9-6-11-13(18-7-9)20-14(21)12(22-15(20)19-11)5-8-1-3-10(17)4-2-8/h1-7H/b12-5-
InChIKeyPNGQACYVXTZFQB-XGICHPGQSA-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 (4Z)-10-bromo-4-[(4-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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Related Compounds

(2Z)-2-(pyridin-2-ylmethylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1594526
(2E)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1276569
2-(3-pyridinylmethylene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 1555810
(5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 155568099
(7Z)-3-bromo-7-(2-chlorobenzylidene)thiazolo[4,5]imidazo[1,2-b]pyridin-8-one
CID 2258411
(2Z)-7-bromo-2-(4-hydroxybenzylidene)[1,3]thiazolo[2',3':2,3]imidazo[4,5-b]pyridin-3(2H)-one
CID 1515688
7-bromo-2-(3-bromobenzylidene)[1,3]thiazolo[2',3':2,3]imidazo[4,5-b]pyridin-3(2H)-one
CID 1356098
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 3214172
(2Z)-2-(2-bromobenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 6297375
(2Z)-2-(5-Bromo-2-fluorobenzylidene)[1,3]thiazolo[3,2-A]benzimidazol-3(2H)-one
CID 1803673
(2E)-2-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1912829
3-(2-Bromophenyl)-4-thia-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
CID 369890

Frequently Asked Questions

What is the IUPAC name of (4Z)-10-bromo-4-[(4-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 (4Z)-10-bromo-4-[(4-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (CID 1001437) is (4Z)-10-bromo-4-[(4-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 (4Z)-10-bromo-4-[(4-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 (4Z)-10-bromo-4-[(4-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/c2ccc(F)cc2)sc2nc3cc(Br)cnc3n12.
What is the InChIKey of (4Z)-10-bromo-4-[(4-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 PNGQACYVXTZFQB-XGICHPGQSA-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)5-8-1-3-10(17)4-2-8/h1-7H/b12-5-.
What are the key properties of (4Z)-10-bromo-4-[(4-fluorophenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
(4Z)-10-bromo-4-[(4-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 (4Z)-10-bromo-4-[(4-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 1001437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).