N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide

C19H19FN2O3S — CID 89368029

IUPACN-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide
SMILESCCOCOc1ccc2nc(-c3ccc(N(C)C(C)=O)c([18F])c3)sc2c1
InChIInChI=1S/C19H19FN2O3S/c1-4-24-11-25-14-6-7-16-18(10-14)26-19(21-16)13-5-8-17(15(20)9-13)22(3)12(2)23/h5-10H,4,11H2,1-3H3/i20-1
InChIKeyAZVVZLXGMQRDEI-LRFGSCOBSA-N
MW373.44 g/mol
LogP4.46
Rot. Bonds6

About N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide

N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide (PubChem CID 89368029) has the molecular formula C19H19FN2O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide
PubChem CID89368029
Molecular FormulaC19H19FN2O3S
Molecular Weight373.44 g/mol
Exact Mass373.11
IUPAC NameN-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide
SMILESCCOCOc1ccc2nc(-c3ccc(N(C)C(C)=O)c([18F])c3)sc2c1
InChIInChI=1S/C19H19FN2O3S/c1-4-24-11-25-14-6-7-16-18(10-14)26-19(21-16)13-5-8-17(15(20)9-13)22(3)12(2)23/h5-10H,4,11H2,1-3H3/i20-1
InChIKeyAZVVZLXGMQRDEI-LRFGSCOBSA-N
XLogP4.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
CID 166207444
4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537270
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
tert-butyl N-[2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamate
CID 132943126
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450
4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537261
4-(6-ethoxy-1,3-benzothiazol-2-yl)pyridin-2-amine
CID 79519060
3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189994
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea
CID 166327906
ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
CID 142942990
tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate
CID 123516006

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide?
The IUPAC name of N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide (CID 89368029) is N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide is CCOCOc1ccc2nc(-c3ccc(N(C)C(C)=O)c([18F])c3)sc2c1.
What is the InChIKey of N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide?
The InChIKey is AZVVZLXGMQRDEI-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-4-24-11-25-14-6-7-16-18(10-14)26-19(21-16)13-5-8-17(15(20)9-13)22(3)12(2)23/h5-10H,4,11H2,1-3H3/i20-1.
What are the key properties of N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide?
N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide has a molecular weight of 373.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-2-(18F)fluorophenyl]-N-methylacetamide is sourced from PubChem (CID 89368029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).