3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid

C15H15BrN4O5S — CID 136786839

IUPAC3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESCCOc1cc(/C=N\n2c(=S)[nH]nc(CCC(=O)O)c2=O)cc(Br)c1O
InChIInChI=1S/C15H15BrN4O5S/c1-2-25-11-6-8(5-9(16)13(11)23)7-17-20-14(24)10(3-4-12(21)22)18-19-15(20)26/h5-7,23H,2-4H2,1H3,(H,19,26)(H,21,22)/b17-7-
InChIKeyGZSYYBJTUPVUNI-IDUWFGFVSA-N
MW443.28 g/mol
LogP2.07
Rot. Bonds7

About 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid

3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 136786839) has the molecular formula C15H15BrN4O5S and a molecular weight of 443.28 g/mol. Its IUPAC name is 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID136786839
Molecular FormulaC15H15BrN4O5S
Molecular Weight443.28 g/mol
Exact Mass441.99
IUPAC Name3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESCCOc1cc(/C=N\n2c(=S)[nH]nc(CCC(=O)O)c2=O)cc(Br)c1O
InChIInChI=1S/C15H15BrN4O5S/c1-2-25-11-6-8(5-9(16)13(11)23)7-17-20-14(24)10(3-4-12(21)22)18-19-15(20)26/h5-7,23H,2-4H2,1H3,(H,19,26)(H,21,22)/b17-7-
InChIKeyGZSYYBJTUPVUNI-IDUWFGFVSA-N
XLogP2.07
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508084
4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617953
4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135690930
3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508116
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508225
4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 136873998
3-[5-oxo-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508133
2-[2-bromo-6-ethoxy-4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenoxy]-N,N-dimethylacetamide
CID 4587259
3-[4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786833
3-[4-[(Z)-(2-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786815
3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137068648

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (CID 136786839) is 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is CCOc1cc(/C=N\n2c(=S)[nH]nc(CCC(=O)O)c2=O)cc(Br)c1O.
What is the InChIKey of 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is GZSYYBJTUPVUNI-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H15BrN4O5S/c1-2-25-11-6-8(5-9(16)13(11)23)7-17-20-14(24)10(3-4-12(21)22)18-19-15(20)26/h5-7,23H,2-4H2,1H3,(H,19,26)(H,21,22)/b17-7-.
What are the key properties of 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 443.28 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 136786839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).