3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid

C19H20N4O4S — CID 173278398

IUPAC3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1CON=CCc1c(C)sc2ncnn12
InChIInChI=1S/C19H20N4O4S/c1-12(26-3)17(18(24)25)15-7-5-4-6-14(15)10-27-22-9-8-16-13(2)28-19-20-11-21-23(16)19/h4-7,9,11H,8,10H2,1-3H3,(H,24,25)
InChIKeyYPMZIRDKHOVANN-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.31
Rot. Bonds8

About 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid

3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid (PubChem CID 173278398) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid
PubChem CID173278398
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1CON=CCc1c(C)sc2ncnn12
InChIInChI=1S/C19H20N4O4S/c1-12(26-3)17(18(24)25)15-7-5-4-6-14(15)10-27-22-9-8-16-13(2)28-19-20-11-21-23(16)19/h4-7,9,11H,8,10H2,1-3H3,(H,24,25)
InChIKeyYPMZIRDKHOVANN-UHFFFAOYSA-N
XLogP3.31
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyimino-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]acetic acid
CID 173278414
3-methoxy-2-[2-[[1-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]prop-2-enoic acid
CID 173278491
2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid
CID 173236271
(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
CID 67765035
3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid
CID 66970244
2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157158
(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid
CID 141180663
2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69303441
2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157164
2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69304211
2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 66970120
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid (CID 173278398) is 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1CON=CCc1c(C)sc2ncnn12.
What is the InChIKey of 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid?
The InChIKey is YPMZIRDKHOVANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12(26-3)17(18(24)25)15-7-5-4-6-14(15)10-27-22-9-8-16-13(2)28-19-20-11-21-23(16)19/h4-7,9,11H,8,10H2,1-3H3,(H,24,25).
What are the key properties of 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid?
3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid has a molecular weight of 400.46 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid is sourced from PubChem (CID 173278398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).