(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C16H10BrN3O3S — CID 2144319

IUPAC(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(Br)cc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIInChI=1S/C16H10BrN3O3S/c1-22-11-5-4-10(17)7-9(11)8-13-15(21)20-16(24-13)18-14(19-20)12-3-2-6-23-12/h2-8H,1H3/b13-8-
InChIKeyADCWLBBZUYYUKS-JYRVWZFOSA-N
MW404.25 g/mol
LogP2.73
Rot. Bonds3

About (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2144319) has the molecular formula C16H10BrN3O3S and a molecular weight of 404.25 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2144319
Molecular FormulaC16H10BrN3O3S
Molecular Weight404.25 g/mol
Exact Mass402.96
IUPAC Name(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(Br)cc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIInChI=1S/C16H10BrN3O3S/c1-22-11-5-4-10(17)7-9(11)8-13-15(21)20-16(24-13)18-14(19-20)12-3-2-6-23-12/h2-8H,1H3/b13-8-
InChIKeyADCWLBBZUYYUKS-JYRVWZFOSA-N
XLogP2.73
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2144319) is (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccco3)nn2c1=O.
What is the InChIKey of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ADCWLBBZUYYUKS-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H10BrN3O3S/c1-22-11-5-4-10(17)7-9(11)8-13-15(21)20-16(24-13)18-14(19-20)12-3-2-6-23-12/h2-8H,1H3/b13-8-.
What are the key properties of (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 404.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2144319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).