methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate

C20H18FN3O2S — CID 144559669

IUPACmethyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(F)cc3sc(N4CC=CCC4)nc23)n1
InChIInChI=1S/C20H18FN3O2S/c1-26-19(25)16-7-5-6-15(22-16)11-13-10-14(21)12-17-18(13)23-20(27-17)24-8-3-2-4-9-24/h2-3,5-7,10,12H,4,8-9,11H2,1H3
InChIKeyAKGDJGOHACVQEN-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.97
Rot. Bonds4

About methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate

methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate (PubChem CID 144559669) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
PubChem CID144559669
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Namemethyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(F)cc3sc(N4CC=CCC4)nc23)n1
InChIInChI=1S/C20H18FN3O2S/c1-26-19(25)16-7-5-6-15(22-16)11-13-10-14(21)12-17-18(13)23-20(27-17)24-8-3-2-4-9-24/h2-3,5-7,10,12H,4,8-9,11H2,1H3
InChIKeyAKGDJGOHACVQEN-UHFFFAOYSA-N
XLogP3.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 6-[(5-fluoro-2,3-dimethylphenyl)methyl]pyridine-2-carboxylate
CID 144559796
methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
CID 144559714
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate
CID 71800400
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
methyl 6-[(3-hydroxyazetidin-1-yl)methyl]pyridine-2-carboxylate
CID 106905265
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 44897097
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44897041
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 71800395
2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 16941739
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate (CID 144559669) is methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cc2cc(F)cc3sc(N4CC=CCC4)nc23)n1.
What is the InChIKey of methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate?
The InChIKey is AKGDJGOHACVQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-26-19(25)16-7-5-6-15(22-16)11-13-10-14(21)12-17-18(13)23-20(27-17)24-8-3-2-4-9-24/h2-3,5-7,10,12H,4,8-9,11H2,1H3.
What are the key properties of methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 144559669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).