6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one

C20H16N4O2S — CID 171735617

IUPAC6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one
SMILESCn1ccc(COc2cc3c(cc2-c2ccc4ncsc4c2)C(=O)NC3)n1
InChIInChI=1S/C20H16N4O2S/c1-24-5-4-14(23-24)10-26-18-6-13-9-21-20(25)16(13)8-15(18)12-2-3-17-19(7-12)27-11-22-17/h2-8,11H,9-10H2,1H3,(H,21,25)
InChIKeyXZZQHLCJJBHVAR-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.52
Rot. Bonds4

About 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one

6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 171735617) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one
PubChem CID171735617
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one
SMILESCn1ccc(COc2cc3c(cc2-c2ccc4ncsc4c2)C(=O)NC3)n1
InChIInChI=1S/C20H16N4O2S/c1-24-5-4-14(23-24)10-26-18-6-13-9-21-20(25)16(13)8-15(18)12-2-3-17-19(7-12)27-11-22-17/h2-8,11H,9-10H2,1H3,(H,21,25)
InChIKeyXZZQHLCJJBHVAR-UHFFFAOYSA-N
XLogP3.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one (CID 171735617) is 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one is Cn1ccc(COc2cc3c(cc2-c2ccc4ncsc4c2)C(=O)NC3)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is XZZQHLCJJBHVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-24-5-4-14(23-24)10-26-18-6-13-9-21-20(25)16(13)8-15(18)12-2-3-17-19(7-12)27-11-22-17/h2-8,11H,9-10H2,1H3,(H,21,25).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one?
6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 376.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171735617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).