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

C20H9BrF3N3O2S — CID 1285453

IUPAC(4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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(-c3cccc(C(F)(F)F)c3)o2)sc2nc3cc(Br)cnc3n12
InChIInChI=1S/C20H9BrF3N3O2S/c21-12-7-14-17(25-9-12)27-18(28)16(30-19(27)26-14)8-13-4-5-15(29-13)10-2-1-3-11(6-10)20(22,23)24/h1-9H/b16-8-
InChIKeyJMPXREXZPDUQKD-PXNMLYILSA-N
MW492.28 g/mol
LogP4.89
Rot. Bonds2

About (4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (PubChem CID 1285453) has the molecular formula C20H9BrF3N3O2S and a molecular weight of 492.28 g/mol. Its IUPAC name is (4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
PubChem CID1285453
Molecular FormulaC20H9BrF3N3O2S
Molecular Weight492.28 g/mol
Exact Mass490.96
IUPAC Name(4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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(-c3cccc(C(F)(F)F)c3)o2)sc2nc3cc(Br)cnc3n12
InChIInChI=1S/C20H9BrF3N3O2S/c21-12-7-14-17(25-9-12)27-18(28)16(30-19(27)26-14)8-13-4-5-15(29-13)10-2-1-3-11(6-10)20(22,23)24/h1-9H/b16-8-
InChIKeyJMPXREXZPDUQKD-PXNMLYILSA-N
XLogP4.89
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.28
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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

(5Z)-2-(3-methyl-1-benzofuran-2-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124479
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413
3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 5286716
(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 6531469
2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2859433
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 32885018
10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
CID 4198753
(5Z)-2-(4-bromophenyl)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527387
2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3617688
(4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
CID 2257415
(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821620
ethyl (2E)-5-(4-bromophenyl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171893

Frequently Asked Questions

What is the IUPAC name of (4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (CID 1285453) is (4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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(-c3cccc(C(F)(F)F)c3)o2)sc2nc3cc(Br)cnc3n12.
What is the InChIKey of (4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The InChIKey is JMPXREXZPDUQKD-PXNMLYILSA-N. The full InChI is InChI=1S/C20H9BrF3N3O2S/c21-12-7-14-17(25-9-12)27-18(28)16(30-19(27)26-14)8-13-4-5-15(29-13)10-2-1-3-11(6-10)20(22,23)24/h1-9H/b16-8-.
What are the key properties of (4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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 492.28 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-10-bromo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]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 1285453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).