2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid

C19H18N2O2S — CID 166307729

IUPAC2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2nsc3ccccc23)Cc2ccccc21
InChIInChI=1S/C19H18N2O2S/c22-19(23)9-14-11-21(10-13-5-1-2-6-15(13)14)12-17-16-7-3-4-8-18(16)24-20-17/h1-8,14H,9-12H2,(H,22,23)
InChIKeyNCKKKJNLQCDQSN-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.87
Rot. Bonds4

About 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid

2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid (PubChem CID 166307729) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
PubChem CID166307729
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2nsc3ccccc23)Cc2ccccc21
InChIInChI=1S/C19H18N2O2S/c22-19(23)9-14-11-21(10-13-5-1-2-6-15(13)14)12-17-16-7-3-4-8-18(16)24-20-17/h1-8,14H,9-12H2,(H,22,23)
InChIKeyNCKKKJNLQCDQSN-UHFFFAOYSA-N
XLogP3.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid (CID 166307729) is 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid is O=C(O)CC1CN(Cc2nsc3ccccc23)Cc2ccccc21.
What is the InChIKey of 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid?
The InChIKey is NCKKKJNLQCDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-19(23)9-14-11-21(10-13-5-1-2-6-15(13)14)12-17-16-7-3-4-8-18(16)24-20-17/h1-8,14H,9-12H2,(H,22,23).
What are the key properties of 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid?
2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid has a molecular weight of 338.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 166307729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).