3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one

C18H18N2OS — CID 118731580

IUPAC3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCN1Cc2ccccc2C1
InChIInChI=1S/C18H18N2OS/c21-18-20(16-8-3-4-9-17(16)22-18)11-5-10-19-12-14-6-1-2-7-15(14)13-19/h1-4,6-9H,5,10-13H2
InChIKeyKBZRKLKLESNGEE-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.47
Rot. Bonds4

About 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one

3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one (PubChem CID 118731580) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one
PubChem CID118731580
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCN1Cc2ccccc2C1
InChIInChI=1S/C18H18N2OS/c21-18-20(16-8-3-4-9-17(16)22-18)11-5-10-19-12-14-6-1-2-7-15(14)13-19/h1-4,6-9H,5,10-13H2
InChIKeyKBZRKLKLESNGEE-UHFFFAOYSA-N
XLogP3.47
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one (CID 118731580) is 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCN1Cc2ccccc2C1.
What is the InChIKey of 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one?
The InChIKey is KBZRKLKLESNGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c21-18-20(16-8-3-4-9-17(16)22-18)11-5-10-19-12-14-6-1-2-7-15(14)13-19/h1-4,6-9H,5,10-13H2.
What are the key properties of 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one?
3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one has a molecular weight of 310.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 118731580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).