4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid

C18H24N2O5S — CID 142606286

IUPAC4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)NN=C1CCOc2cc(OCCCC(=O)O)ccc21
InChIInChI=1S/C18H24N2O5S/c1-18(2,26)11-16(21)20-19-14-7-9-25-15-10-12(5-6-13(14)15)24-8-3-4-17(22)23/h5-6,10,26H,3-4,7-9,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyOFTVFVGBNYTGOA-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.63
Rot. Bonds8

About 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid

4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid (PubChem CID 142606286) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid
PubChem CID142606286
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)NN=C1CCOc2cc(OCCCC(=O)O)ccc21
InChIInChI=1S/C18H24N2O5S/c1-18(2,26)11-16(21)20-19-14-7-9-25-15-10-12(5-6-13(14)15)24-8-3-4-17(22)23/h5-6,10,26H,3-4,7-9,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyOFTVFVGBNYTGOA-UHFFFAOYSA-N
XLogP2.63
TPSA97.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
CID 142606333
4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid
CID 164929747
2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
CID 138680008
(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
CID 155398941
3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
CID 16776711
(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
CID 122507040
4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid
CID 155398985
tert-butyl N-[(Z)-2,3-dihydrochromen-4-ylideneamino]carbamate
CID 8972503
N-[(E)-(8-methyl-2,3-dihydrochromen-4-ylidene)amino]-2-(3-methylphenoxy)acetamide
CID 90481723
N-[(E)-2,3-dihydrochromen-4-ylideneamino]-2-(3-nitrophenoxy)acetamide
CID 117071561
N-[(Z)-(6-methoxy-1-benzofuran-3-ylidene)amino]-2-(2-methylphenoxy)acetamide
CID 90481683
N-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methyl]-4-[4-[3-[[2-methyl-4-oxo-4-[(2E)-2-[7-(4-oxopentoxy)-2,3-dihydrochromen-4-ylidene]hydrazinyl]butan-2-yl]disulfanyl]propanoyl]piperazin-1-yl]benzamide
CID 172947064

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid?
The IUPAC name of 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid (CID 142606286) is 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid is CC(C)(S)CC(=O)NN=C1CCOc2cc(OCCCC(=O)O)ccc21.
What is the InChIKey of 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid?
The InChIKey is OFTVFVGBNYTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-18(2,26)11-16(21)20-19-14-7-9-25-15-10-12(5-6-13(14)15)24-8-3-4-17(22)23/h5-6,10,26H,3-4,7-9,11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid?
4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid has a molecular weight of 380.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid is sourced from PubChem (CID 142606286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).