2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one

C20H16N4OS — CID 71149498

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
SMILESO=C1c2cccc(-c3ccn[nH]3)c2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C20H16N4OS/c25-20-14-5-3-4-13(16-8-10-21-23-16)15(14)12-24(20)11-9-19-22-17-6-1-2-7-18(17)26-19/h1-8,10H,9,11-12H2,(H,21,23)
InChIKeyVNSJIIFAKFCBAM-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.88
Rot. Bonds4

About 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one

2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 71149498) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
PubChem CID71149498
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
SMILESO=C1c2cccc(-c3ccn[nH]3)c2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C20H16N4OS/c25-20-14-5-3-4-13(16-8-10-21-23-16)15(14)12-24(20)11-9-19-22-17-6-1-2-7-18(17)26-19/h1-8,10H,9,11-12H2,(H,21,23)
InChIKeyVNSJIIFAKFCBAM-UHFFFAOYSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149524
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149724
4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 86859573
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149609
2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 86296477
4-(2-methyl-1,3-thiazol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149492
2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900
2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75465232
2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole
CID 141362094
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one (CID 71149498) is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one is O=C1c2cccc(-c3ccn[nH]3)c2CN1CCc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is VNSJIIFAKFCBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c25-20-14-5-3-4-13(16-8-10-21-23-16)15(14)12-24(20)11-9-19-22-17-6-1-2-7-18(17)26-19/h1-8,10H,9,11-12H2,(H,21,23).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one?
2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 360.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 71149498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).