10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one

C15H15BrN2O2S — CID 23825003

IUPAC10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
SMILESO=C1NC(c2cc(Br)ccc2O)NC2SC3=C(CCC3)C12
InChIInChI=1S/C15H15BrN2O2S/c16-7-4-5-10(19)9(6-7)13-17-14(20)12-8-2-1-3-11(8)21-15(12)18-13/h4-6,12-13,15,18-19H,1-3H2,(H,17,20)
InChIKeyVCAULWZFLUZINA-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.00
Rot. Bonds1

About 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one

10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one (PubChem CID 23825003) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one.

Molecular Properties

Compound Name10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
PubChem CID23825003
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
SMILESO=C1NC(c2cc(Br)ccc2O)NC2SC3=C(CCC3)C12
InChIInChI=1S/C15H15BrN2O2S/c16-7-4-5-10(19)9(6-7)13-17-14(20)12-8-2-1-3-11(8)21-15(12)18-13/h4-6,12-13,15,18-19H,1-3H2,(H,17,20)
InChIKeyVCAULWZFLUZINA-UHFFFAOYSA-N
XLogP3.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The IUPAC name of 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one (CID 23825003) is 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one.
What is the SMILES notation for 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The canonical SMILES for 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one is O=C1NC(c2cc(Br)ccc2O)NC2SC3=C(CCC3)C12.
What is the InChIKey of 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The InChIKey is VCAULWZFLUZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c16-7-4-5-10(19)9(6-7)13-17-14(20)12-8-2-1-3-11(8)21-15(12)18-13/h4-6,12-13,15,18-19H,1-3H2,(H,17,20).
What are the key properties of 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one has a molecular weight of 367.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-bromo-2-hydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one is sourced from PubChem (CID 23825003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).