[5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate

C17H15BrF2N4O3S — CID 4768846

IUPAC[5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C=C2Sc3nnc(C(F)F)n3N=C2C)c(Br)cc1OC(C)=O
InChIInChI=1S/C17H15BrF2N4O3S/c1-4-26-12-5-10(11(18)7-13(12)27-9(3)25)6-14-8(2)23-24-16(15(19)20)21-22-17(24)28-14/h5-7,15H,4H2,1-3H3
InChIKeyVMFBXSKVQZAURB-UHFFFAOYSA-N
MW473.30 g/mol
LogP4.67
Rot. Bonds5

About [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate

[5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate (PubChem CID 4768846) has the molecular formula C17H15BrF2N4O3S and a molecular weight of 473.30 g/mol. Its IUPAC name is [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate
PubChem CID4768846
Molecular FormulaC17H15BrF2N4O3S
Molecular Weight473.30 g/mol
Exact Mass472.00
IUPAC Name[5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C=C2Sc3nnc(C(F)F)n3N=C2C)c(Br)cc1OC(C)=O
InChIInChI=1S/C17H15BrF2N4O3S/c1-4-26-12-5-10(11(18)7-13(12)27-9(3)25)6-14-8(2)23-24-16(15(19)20)21-22-17(24)28-14/h5-7,15H,4H2,1-3H3
InChIKeyVMFBXSKVQZAURB-UHFFFAOYSA-N
XLogP4.67
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate with MolForge

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Related Compounds

(5-bromo-2-ethoxy-4-formylphenyl) acetate
CID 7021626
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023788
methyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 126029167
[4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate
CID 6106265
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 126252972
ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126054580
[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
CID 1217417
ethyl 2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599399
ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126050833
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126137104

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate?
The IUPAC name of [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate (CID 4768846) is [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate.
What is the SMILES notation for [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate?
The canonical SMILES for [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate is CCOc1cc(C=C2Sc3nnc(C(F)F)n3N=C2C)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate?
The InChIKey is VMFBXSKVQZAURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N4O3S/c1-4-26-12-5-10(11(18)7-13(12)27-9(3)25)6-14-8(2)23-24-16(15(19)20)21-22-17(24)28-14/h5-7,15H,4H2,1-3H3.
What are the key properties of [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate?
[5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate has a molecular weight of 473.30 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate is sourced from PubChem (CID 4768846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).