methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate

C20H19N3O3S — CID 166271303

IUPACmethyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(N3CCc4c(CC(N)=O)cccc4C3)nc2c1
InChIInChI=1S/C20H19N3O3S/c1-26-19(25)13-5-6-17-16(9-13)22-20(27-17)23-8-7-15-12(10-18(21)24)3-2-4-14(15)11-23/h2-6,9H,7-8,10-11H2,1H3,(H2,21,24)
InChIKeyPQIIIJBKXQYVOK-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.67
Rot. Bonds4

About methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate

methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate (PubChem CID 166271303) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate
PubChem CID166271303
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namemethyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(N3CCc4c(CC(N)=O)cccc4C3)nc2c1
InChIInChI=1S/C20H19N3O3S/c1-26-19(25)13-5-6-17-16(9-13)22-20(27-17)23-8-7-15-12(10-18(21)24)3-2-4-14(15)11-23/h2-6,9H,7-8,10-11H2,1H3,(H2,21,24)
InChIKeyPQIIIJBKXQYVOK-UHFFFAOYSA-N
XLogP2.67
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate
CID 156503880
methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate
CID 51124758
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole
CID 121081620
methyl 7-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylate
CID 167791173
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003
methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate
CID 54237909
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-5-carboxamide
CID 118618806
methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 167841074
methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate
CID 154773094
2-(1,3-benzothiazol-2-yl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997543
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate
CID 59625692

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate (CID 166271303) is methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate is COC(=O)c1ccc2sc(N3CCc4c(CC(N)=O)cccc4C3)nc2c1.
What is the InChIKey of methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate?
The InChIKey is PQIIIJBKXQYVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-26-19(25)13-5-6-17-16(9-13)22-20(27-17)23-8-7-15-12(10-18(21)24)3-2-4-14(15)11-23/h2-6,9H,7-8,10-11H2,1H3,(H2,21,24).
What are the key properties of methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate?
methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 166271303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).