[5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium

C18H28N3O4SY- — CID 156863401

IUPAC[5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium
SMILESCOc1cc2sc(C[N-]OC(C)C)nc2cc1OCCOCCN(C)C.[Y]
InChIInChI=1S/C18H28N3O4S.Y/c1-13(2)25-19-12-18-20-14-10-16(15(22-5)11-17(14)26-18)24-9-8-23-7-6-21(3)4;/h10-11,13H,6-9,12H2,1-5H3;/q-1;
InChIKeyNKMJGNNFRCCZPA-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.47
Rot. Bonds12

About [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium

[5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium (PubChem CID 156863401) has the molecular formula C18H28N3O4SY- and a molecular weight of 471.41 g/mol. Its IUPAC name is [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium.

Molecular Properties

Compound Name[5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium
PubChem CID156863401
Molecular FormulaC18H28N3O4SY-
Molecular Weight471.41 g/mol
Exact Mass471.09
IUPAC Name[5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium
SMILESCOc1cc2sc(C[N-]OC(C)C)nc2cc1OCCOCCN(C)C.[Y]
InChIInChI=1S/C18H28N3O4S.Y/c1-13(2)25-19-12-18-20-14-10-16(15(22-5)11-17(14)26-18)24-9-8-23-7-6-21(3)4;/h10-11,13H,6-9,12H2,1-5H3;/q-1;
InChIKeyNKMJGNNFRCCZPA-UHFFFAOYSA-N
XLogP3.47
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxyquinolin-7-yl)oxy-N,N-dimethylpropan-1-amine
CID 76540190
3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride
CID 156777400
2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium
CID 163784556
2-N,4-N,6-N-tris(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris[5-[2-(2-ethoxyethoxy)ethoxy]-4-methoxy-2-methylphenyl]-1,3,5-triazine-2,4,6-triamine
CID 91463292
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 41344231
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide;hydrochloride
CID 44924245
2-[2-[3-[2-(2-hydroxyethoxy)ethoxy]-6,7-dimethoxyquinoxalin-2-yl]oxyethoxy]ethanol
CID 10597000
7-[3-(dimethylamino)propoxy]-8-methoxy-N-propan-2-yl-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135155852
1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene
CID 101021543
5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate
CID 51056765
2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium
CID 166768124
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44894517

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium?
The IUPAC name of [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium (CID 156863401) is [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium.
What is the SMILES notation for [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium?
The canonical SMILES for [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium is COc1cc2sc(C[N-]OC(C)C)nc2cc1OCCOCCN(C)C.[Y].
What is the InChIKey of [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium?
The InChIKey is NKMJGNNFRCCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N3O4S.Y/c1-13(2)25-19-12-18-20-14-10-16(15(22-5)11-17(14)26-18)24-9-8-23-7-6-21(3)4;/h10-11,13H,6-9,12H2,1-5H3;/q-1;.
What are the key properties of [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium?
[5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium has a molecular weight of 471.41 g/mol, XLogP of 3.47, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-1,3-benzothiazol-2-yl]methyl-propan-2-yloxyazanide;yttrium is sourced from PubChem (CID 156863401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).