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

C18H18N4O4S — CID 173278491

IUPAC3-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
SMILESCOC=C(C(=O)O)c1ccccc1CON=C(C)c1c(C)sc2ncnn12
InChIInChI=1S/C18H18N4O4S/c1-11(16-12(2)27-18-19-10-20-22(16)18)21-26-8-13-6-4-5-7-14(13)15(9-25-3)17(23)24/h4-7,9-10H,8H2,1-3H3,(H,23,24)
InChIKeyCWTVKSJTXSFWPJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.11
Rot. Bonds7

About 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

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 (PubChem CID 173278491) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID173278491
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name3-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
SMILESCOC=C(C(=O)O)c1ccccc1CON=C(C)c1c(C)sc2ncnn12
InChIInChI=1S/C18H18N4O4S/c1-11(16-12(2)27-18-19-10-20-22(16)18)21-26-8-13-6-4-5-7-14(13)15(9-25-3)17(23)24/h4-7,9-10H,8H2,1-3H3,(H,23,24)
InChIKeyCWTVKSJTXSFWPJ-UHFFFAOYSA-N
XLogP3.11
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.11
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-[[2-(5-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethylideneamino]oxymethyl]phenyl]but-2-enoic acid
CID 173278398
(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
CID 166732161
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 123514267
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123341056
methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 142683034
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123928210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC=C(C(=O)O)c1ccccc1CON=C(C)c1c(C)sc2ncnn12.
What is the InChIKey of 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?
The InChIKey is CWTVKSJTXSFWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-11(16-12(2)27-18-19-10-20-22(16)18)21-26-8-13-6-4-5-7-14(13)15(9-25-3)17(23)24/h4-7,9-10H,8H2,1-3H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 386.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173278491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).