(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C18H14BrFN2OS — CID 27102372

IUPAC(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1cc(Br)ccc1F
InChIInChI=1S/C18H14BrFN2OS/c1-9-10(2)24-17-15(9)18(23)22-6-5-11(16(22)21-17)7-12-8-13(19)3-4-14(12)20/h3-4,7-8H,5-6H2,1-2H3/b11-7-
InChIKeyQITCGEOJSNWBKX-XFFZJAGNSA-N
MW405.29 g/mol
LogP4.92
Rot. Bonds1

About (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 27102372) has the molecular formula C18H14BrFN2OS and a molecular weight of 405.29 g/mol. Its IUPAC name is (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID27102372
Molecular FormulaC18H14BrFN2OS
Molecular Weight405.29 g/mol
Exact Mass404.00
IUPAC Name(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1cc(Br)ccc1F
InChIInChI=1S/C18H14BrFN2OS/c1-9-10(2)24-17-15(9)18(23)22-6-5-11(16(22)21-17)7-12-8-13(19)3-4-14(12)20/h3-4,7-8H,5-6H2,1-2H3/b11-7-
InChIKeyQITCGEOJSNWBKX-XFFZJAGNSA-N
XLogP4.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 27102372) is (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1cc(Br)ccc1F.
What is the InChIKey of (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is QITCGEOJSNWBKX-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H14BrFN2OS/c1-9-10(2)24-17-15(9)18(23)22-6-5-11(16(22)21-17)7-12-8-13(19)3-4-14(12)20/h3-4,7-8H,5-6H2,1-2H3/b11-7-.
What are the key properties of (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 405.29 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 27102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).