ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

C16H17FN2O2S — CID 133422517

IUPACethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCc3cc(F)ccc3C2)nc1C
InChIInChI=1S/C16H17FN2O2S/c1-3-21-15(20)14-10(2)18-16(22-14)19-7-6-11-8-13(17)5-4-12(11)9-19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyWGGCGNOUDULNTH-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.33
Rot. Bonds3

About ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 133422517) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID133422517
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Nameethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCc3cc(F)ccc3C2)nc1C
InChIInChI=1S/C16H17FN2O2S/c1-3-21-15(20)14-10(2)18-16(22-14)19-7-6-11-8-13(17)5-4-12(11)9-19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyWGGCGNOUDULNTH-UHFFFAOYSA-N
XLogP3.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 69188762
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
methyl 6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyridine-3-carboxylate
CID 133421468
ethyl 4-methyl-2-[4-(propylamino)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 67548912
ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 133465683
4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylthieno[2,3-d]pyrimidine
CID 133422341
ethyl 2-(4-hydroxy-2-oxo-1-pyridinyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 54742342
2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 133422467
ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6110315
2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422510
CID 176950572
CID 176950572
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17278379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 133422517) is ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCc3cc(F)ccc3C2)nc1C.
What is the InChIKey of ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WGGCGNOUDULNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-3-21-15(20)14-10(2)18-16(22-14)19-7-6-11-8-13(17)5-4-12(11)9-19/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133422517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).