6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C21H16N4OS — CID 122588178

IUPAC6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ncc(-c2ccc3ncsc3c2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C21H16N4OS/c22-20-17(13-1-3-16-14(7-13)5-6-23-21(16)26)8-15(10-24-20)12-2-4-18-19(9-12)27-11-25-18/h1-4,7-11H,5-6H2,(H2,22,24)(H,23,26)
InChIKeyFKUYMJCSXBTRJB-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.89
Rot. Bonds2

About 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 122588178) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID122588178
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ncc(-c2ccc3ncsc3c2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C21H16N4OS/c22-20-17(13-1-3-16-14(7-13)5-6-23-21(16)26)8-15(10-24-20)12-2-4-18-19(9-12)27-11-25-18/h1-4,7-11H,5-6H2,(H2,22,24)(H,23,26)
InChIKeyFKUYMJCSXBTRJB-UHFFFAOYSA-N
XLogP3.89
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 122588178) is 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1ncc(-c2ccc3ncsc3c2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FKUYMJCSXBTRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c22-20-17(13-1-3-16-14(7-13)5-6-23-21(16)26)8-15(10-24-20)12-2-4-18-19(9-12)27-11-25-18/h1-4,7-11H,5-6H2,(H2,22,24)(H,23,26).
What are the key properties of 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 372.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 122588178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).