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

C16H10BrN3O3S — CID 1089832

IUPAC10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCOc1cc(C=c2sc3nc4cc(Br)cnc4n3c2=O)ccc1O
InChIInChI=1S/C16H10BrN3O3S/c1-23-12-4-8(2-3-11(12)21)5-13-15(22)20-14-10(19-16(20)24-13)6-9(17)7-18-14/h2-7,21H,1H3
InChIKeyUNTXBWZKKSPORH-UHFFFAOYSA-N
MW404.25 g/mol
LogP2.33
Rot. Bonds2

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

10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (PubChem CID 1089832) has the molecular formula C16H10BrN3O3S and a molecular weight of 404.25 g/mol. Its IUPAC name is 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.

Molecular Properties

Compound Name10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
PubChem CID1089832
Molecular FormulaC16H10BrN3O3S
Molecular Weight404.25 g/mol
Exact Mass402.96
IUPAC Name10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCOc1cc(C=c2sc3nc4cc(Br)cnc4n3c2=O)ccc1O
InChIInChI=1S/C16H10BrN3O3S/c1-23-12-4-8(2-3-11(12)21)5-13-15(22)20-14-10(19-16(20)24-13)6-9(17)7-18-14/h2-7,21H,1H3
InChIKeyUNTXBWZKKSPORH-UHFFFAOYSA-N
XLogP2.33
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)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 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (CID 1089832) is 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)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 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)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 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is COc1cc(C=c2sc3nc4cc(Br)cnc4n3c2=O)ccc1O.
What is the InChIKey of 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The InChIKey is UNTXBWZKKSPORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O3S/c1-23-12-4-8(2-3-11(12)21)5-13-15(22)20-14-10(19-16(20)24-13)6-9(17)7-18-14/h2-7,21H,1H3.
What are the key properties of 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
10-bromo-4-[(4-hydroxy-3-methoxyphenyl)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 404.25 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-4-[(4-hydroxy-3-methoxyphenyl)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 1089832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).