2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C15H16N2OS — CID 64977397

IUPAC2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(N3Cc4ccccc4C3)nc21
InChIInChI=1S/C15H16N2OS/c18-12-6-3-7-13-14(12)16-15(19-13)17-8-10-4-1-2-5-11(10)9-17/h1-2,4-5,12,18H,3,6-9H2
InChIKeyJAOJRGPAFAIYLA-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.03
Rot. Bonds1

About 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64977397) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64977397
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(N3Cc4ccccc4C3)nc21
InChIInChI=1S/C15H16N2OS/c18-12-6-3-7-13-14(12)16-15(19-13)17-8-10-4-1-2-5-11(10)9-17/h1-2,4-5,12,18H,3,6-9H2
InChIKeyJAOJRGPAFAIYLA-UHFFFAOYSA-N
XLogP3.03
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64977397) is 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is OC1CCCc2sc(N3Cc4ccccc4C3)nc21.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is JAOJRGPAFAIYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c18-12-6-3-7-13-14(12)16-15(19-13)17-8-10-4-1-2-5-11(10)9-17/h1-2,4-5,12,18H,3,6-9H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 272.37 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64977397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).