ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H20N2O2S — CID 70687908

IUPACethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1nc2ccccc2s1
InChIInChI=1S/C20H20N2O2S/c1-2-24-20(23)17-11-14-7-3-4-8-15(14)12-22(17)13-19-21-16-9-5-6-10-18(16)25-19/h3-10,17H,2,11-13H2,1H3
InChIKeyQTWOGHUMQWLJDE-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.79
Rot. Bonds4

About ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70687908) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID70687908
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1nc2ccccc2s1
InChIInChI=1S/C20H20N2O2S/c1-2-24-20(23)17-11-14-7-3-4-8-15(14)12-22(17)13-19-21-16-9-5-6-10-18(16)25-19/h3-10,17H,2,11-13H2,1H3
InChIKeyQTWOGHUMQWLJDE-UHFFFAOYSA-N
XLogP3.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70687908) is ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1Cc1nc2ccccc2s1.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QTWOGHUMQWLJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-2-24-20(23)17-11-14-7-3-4-8-15(14)12-22(17)13-19-21-16-9-5-6-10-18(16)25-19/h3-10,17H,2,11-13H2,1H3.
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70687908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).