methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate

C25H26N4O2S2 — CID 90784489

IUPACmethyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate
SMILESCCc1sc(N2CCc3cccc(CN(C)c4nc5ccccc5s4)c3C2)nc1C(=O)OC
InChIInChI=1S/C25H26N4O2S2/c1-4-20-22(23(30)31-3)27-25(32-20)29-13-12-16-8-7-9-17(18(16)15-29)14-28(2)24-26-19-10-5-6-11-21(19)33-24/h5-11H,4,12-15H2,1-3H3
InChIKeyHULKOBVPNBJHCC-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.30
Rot. Bonds6

About methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate

methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate (PubChem CID 90784489) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate
PubChem CID90784489
Molecular FormulaC25H26N4O2S2
Molecular Weight478.64 g/mol
Exact Mass478.15
IUPAC Namemethyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate
SMILESCCc1sc(N2CCc3cccc(CN(C)c4nc5ccccc5s4)c3C2)nc1C(=O)OC
InChIInChI=1S/C25H26N4O2S2/c1-4-20-22(23(30)31-3)27-25(32-20)29-13-12-16-8-7-9-17(18(16)15-29)14-28(2)24-26-19-10-5-6-11-21(19)33-24/h5-11H,4,12-15H2,1-3H3
InChIKeyHULKOBVPNBJHCC-UHFFFAOYSA-N
XLogP5.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate (CID 90784489) is methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate is CCc1sc(N2CCc3cccc(CN(C)c4nc5ccccc5s4)c3C2)nc1C(=O)OC.
What is the InChIKey of methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate?
The InChIKey is HULKOBVPNBJHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-4-20-22(23(30)31-3)27-25(32-20)29-13-12-16-8-7-9-17(18(16)15-29)14-28(2)24-26-19-10-5-6-11-21(19)33-24/h5-11H,4,12-15H2,1-3H3.
What are the key properties of methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate?
methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-ethyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90784489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).