5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

C20H15N5O4S — CID 166402499

IUPAC5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2ccccc2/C=N/Nc2nnc(-c3ccccn3)s2)o1
InChIInChI=1S/C20H15N5O4S/c26-19(27)17-9-8-14(29-17)12-28-16-7-2-1-5-13(16)11-22-24-20-25-23-18(30-20)15-6-3-4-10-21-15/h1-11H,12H2,(H,24,25)(H,26,27)/b22-11+
InChIKeyGAMHXUCXHJNQBS-SSDVNMTOSA-N
MW421.44 g/mol
LogP3.92
Rot. Bonds8

About 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 166402499) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID166402499
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC Name5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2ccccc2/C=N/Nc2nnc(-c3ccccn3)s2)o1
InChIInChI=1S/C20H15N5O4S/c26-19(27)17-9-8-14(29-17)12-28-16-7-2-1-5-13(16)11-22-24-20-25-23-18(30-20)15-6-3-4-10-21-15/h1-11H,12H2,(H,24,25)(H,26,27)/b22-11+
InChIKeyGAMHXUCXHJNQBS-SSDVNMTOSA-N
XLogP3.92
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-prop-1-enylphenoxy)methyl]furan-2-carboxylic acid
CID 659897
5-[(2-iodophenoxy)methyl]furan-2-carboxylic acid
CID 43479555
2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7997533
5-[(2-acetylphenoxy)methyl]furan-2-carboxylic acid
CID 4683142
5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 4536283
5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid
CID 169368226
N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 42337280
N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 3679410
2-[(2E)-2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339562
4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 6875276
2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 3698139
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 126409092

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 166402499) is 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(COc2ccccc2/C=N/Nc2nnc(-c3ccccn3)s2)o1.
What is the InChIKey of 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is GAMHXUCXHJNQBS-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-19(27)17-9-8-14(29-17)12-28-16-7-2-1-5-13(16)11-22-24-20-25-23-18(30-20)15-6-3-4-10-21-15/h1-11H,12H2,(H,24,25)(H,26,27)/b22-11+.
What are the key properties of 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 421.44 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(E)-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 166402499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).